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# 𝑝-Mechanics as a Physical Theory. An Introduction

## 1. Introduction

This paper describes how classical and quantum mechanics are naturally united within a construction based on the Heisenberg group $`^n`$ and the complete set of its unitary representations. There is a dynamic equation (4.9) on $`^n`$ which generates both Heisenberg (4.10) and Hamilton (4.11) equations and corresponding classical and quantum dynamics. The standard assumption that observables constitute an algebra, which is discussed in  and elsewhere, is not necessary for setting up a valid quantisation scheme.

*The paper outline* is as follows. In the next Section we recall the representation theory of the Heisenberg group based on the *orbit method* of Kirillov  and utilising Fock–Segal–Bargmann spaces . We emphasise the existence *and* usability of the family of one-dimensional representations: they play for classical mechanics exactly the same rôle as infinite dimensional representations do for quantum. In Section 3 we introduce the concept of observable in $`p`$-mechanics and describe their relations with quantum and classical observables. These links are provided by the representations of the Heisenberg group and *wavelet* transforms. In Section 4 we study $`p`$-mechanical brackets and the associated dynamic equation together with its classical and quantum representations. In conclusion we derive the symplectic invariance of dynamics from automorphisms of $`^n`$.

The notion of physical states in $`p`$-mechanics is introduced in subsequent publications ; $`p`$-mechanical approach to quantised fields is sketched in  with some further papers to follow.

## 2. The Heisenberg Group and Its Representations

We start from the representation theory of the Heisenberg group $`^n`$ based on the *orbit method* of Kirillov. Analysis of the unitary dual of $`^n`$ in Subsection 2.2 suggests that the family of one-dimensional representations of $`^n`$ forms the phase space of a classical system. Infinite dimensional representations in the Fock type space are described in Subsection 2.3.

### 2.1. Representations $`^n`$ and Method of Orbit

Let $`(s,x,y)`$, where $`x`$, $`y^n`$ and $`s`$, be an element of the Heisenberg group $`^n`$ . We assign physical units to coordinates on $`^n`$. Let $`M`$ be a unit of mass, $`L`$—of length, $`T`$—of time then we adopt the following

###### Convention 2.1.

1. Only physical quantities of the *same dimension* can be added or subtracted.
2. Therefore mathematical functions, e.g. $`\mathrm{exp}(u)=1+u+u^2/2!+\mathrm{}`$ or $`\mathrm{sin}(u)`$, can be naturally constructed out of a dimensionless number $`u`$ only. Thus Fourier dual variables, say $`x`$ and $`q`$, should posses reciprocal dimensions because they have to form the expression $`e^{\mathrm{i}xq}`$.
3. We assign to $`x`$ and $`y`$ components of $`(s,x,y)`$ physical units $`1/L`$ and $`T/(LM)`$ respectively.

The Convention 2.1.3 is the only *a priori* assumption which we made about physical dimensions and it will be justified *a posteriori* as follows. From 2.1.2 we need dimensionless products $`qx`$ and $`py`$ in order to get the exponent in (2.15), where $`q`$ and $`p`$ represent the classical coordinates and momenta (in accordance to the main observation of $`p`$-mechanics). All other dimensions will be assigned strictly in agreement with the Convention 2.1.1 and 2.1.2.

The group law on $`^n`$ is given as follows:

$$(s,x,y)(s^{},x^{},y^{})=(s+s^{}+\frac{1}{2}\omega (x,y;x^{},y^{}),x+x^{},y+y^{}),$$
(2.1)
where the non-commutativity is solely due to $`\omega `$—the *symplectic form* \[2, § 37\] on the Euclidean space $`^{2n}`$:

$$\omega (x,y;x^{},y^{})=xy^{}x^{}y.$$
(2.2)
Consequently the parameter $`s`$ should be measured in $`T/(L^2M)`$—the product of units of $`x`$ and $`y`$. The Lie algebra $`𝔥^n`$ of $`^n`$ is spanned by the basis $`S`$, $`X_j`$, $`Y_j`$, $`j=1,\mathrm{},n`$, which may be represented by either left- or right-invariant vector fields on $`^n`$:

$$S^{l(r)}=\pm \frac{}{s},X_j^{l(r)}=\pm \frac{}{x_j}\frac{y_j}{2}\frac{}{s},Y_j^{l(r)}=\pm \frac{}{y_j}+\frac{x_j}{2}\frac{}{s}.$$
(2.3)
These fields satisfy the Heisenberg *commutator relations* expressed through the Kronecker delta $`\delta _{i,j}`$ as follows:

$$[X_i^{l(r)},Y_j^{l(r)}]=\delta _{i,j}S^{l(r)}$$
(2.4)
and all other commutators (including any between a left and a right fields) vanishing. Units to measure $`S^{l(r)}`$, $`X_j^{l(r)}`$, and $`Y_j^{l(r)}`$ are inverse to $`s`$, $`x`$, $`y`$—i.e. $`L^2M/T`$, $`L`$, and $`LM/T`$ respectively—which are obviously compatible with (2.4).

The exponential map $`\mathrm{exp}:𝔥^n^n`$ respecting the multiplication (2.1) and Heisenberg commutators (2.4) is provided by the formula:

$$\mathrm{exp}:sS+\underset{j=1}{\overset{n}{}}(x_jX_j+y_jY_j)(s,x_1,\mathrm{},x_n,y_1,\mathrm{},y_n).$$

The composition of the exponential map with representations (2.3) of $`𝔥^n`$ by the left(right)-invariant vector fields produces the right (left) regular representation $`\lambda _{r(l)}`$ of $`^n`$ by right (left) shifts. Linearised \[19, § 7.1\] to $`L_2(^n)`$ they are:

$$\lambda _r(g):f(h)f(hg),\lambda _l(g):f(h)f(g^1h),\text{where }f(h)L_2(^n).$$
(2.5)
As any group $`^n`$ acts on itself by the conjugation automorphisms $`\mathrm{A}(g)h=g^1hg`$, which fix the unit $`e^n`$. The differential $`\mathrm{Ad}:𝔥^n𝔥^n`$ of $`\mathrm{A}`$ at $`e`$ is a linear map which can be differentiated again to the representation $`\mathrm{ad}`$ of the Lie algebra $`𝔥^n`$ by the commutator: $`\mathrm{ad}(A):B[B,A]`$. The adjoint space $`𝔥_n^{}`$ of the Lie algebra $`𝔥^n`$ can be realised by the left invariant first order differential forms on $`^n`$. By the duality between $`𝔥^n`$ and $`𝔥_n^{}`$ the map $`\mathrm{Ad}`$ generates the *co-adjoint representation* \[19, § 15.1\] $`\mathrm{Ad}^{}:𝔥_n^{}𝔥_n^{}`$:

$$\mathrm{Ad}^{}(s,x,y):(h,q,p)(h,q+hy,phx),\text{where }(s,x,y)^n$$
(2.6)
and $`(h,q,p)𝔥_n^{}`$ in bi-orthonormal coordinates to the exponential ones on $`𝔥^n`$. These coordinates $`h`$, $`q`$, $`p`$ should have units of an *action* $`ML^2/T`$, *coordinates* $`L`$, and *momenta* $`LM/T`$ correspondingly. Again nothing in (2.6) violates the Convention 2.1.

There are two types of orbits for $`\mathrm{Ad}^{}`$ (2.6): isomorphic to Euclidean spaces $`^{2n}`$ and single points:

$`𝒪_h`$ $`=`$ $`\{(h,q,p):\text{ for a fixed }h0\text{ and all }(q,p)^{2n}\},`$ (2.7)
$`𝒪_{(q,p)}`$ $`=`$ $`\{(0,q,p):\text{ for a fixed }(q,p)^{2n}\}.`$ (2.8)
The *orbit method* of Kirillov \[19, § 15\],  starts from the observation that the above orbits parametrise all irreducible unitary representations of $`^n`$. All representations are *induced* \[19, § 13\] by the character $`\chi _h(s,0,0)=e^{2\pi \mathrm{i}hs}`$ of the centre of $`^n`$ generated by $`(h,0,0)𝔥_n^{}`$ and shifts (2.6) from the “left hand side” (i.e. by $`g^1`$) on orbits. Using \[19, § 13.2, Prob. 5\] we get a neat formula, which (unlike some other in literature, e.g. \[33, Chap. 1, (2.23)\]) respects the Convention 2.1 for all physical units:

$$\rho _h(s,x,y):f_h(q,p)e^{2\pi \mathrm{i}(hs+qx+py)}f_h(q\frac{h}{2}y,p+\frac{h}{2}x).$$
(2.9)
Exactly the same formula is obtained if we apply the Fourier transform $`\widehat{}:L_2(^n)L_2(𝔥_n^{})`$ given by:

$$\widehat{\varphi }(F)=_{𝔥^n}\varphi (\mathrm{exp}X)e^{2\pi \mathrm{i}X,F}𝑑X\text{ where }X𝔥^n,F𝔥_n^{}$$
(2.10)
to the left regular action (2.5), see \[21, § 2.3\] for relations of the Fourier transform (2.10) and the orbit method.

The derived representation $`d\rho _h`$ of the Lie algebra $`𝔥^n`$ defined on the vector fields (2.3) is:

$$d\rho _h(S)=2\pi \mathrm{i}hI,d\rho _h(X_j)=\frac{h}{2}_{p_j}2\pi \mathrm{i}q_jI,d\rho _h(Y_j)=\frac{h}{2}_{q_j}2\pi \mathrm{i}p_jI,$$
(2.11)
which clearly represents the commutation rules (2.4). The representation $`\rho _h`$ (2.9) is reducible on whole $`L_2(𝒪_h)`$ as can be seen from the existence of the set of “right-invariant”, i.e. commuting with (2.11), differential operators:

$$d\rho _h^r(S)=2\pi \mathrm{i}hI,d\rho _h^r(X_j)=\frac{h}{2}_{p_j}2\pi \mathrm{i}q_jI,d\rho _h^r(Y_j)=\frac{h}{2}_{q_j}2\pi \mathrm{i}p_jI,$$
(2.12)
which also represent the commutation rules (2.4).

To obtain an irreducible representation defined by (2.9) we need to restrict it to a subspace of $`L_2(𝒪_h)`$ where operators (2.12) acts as scalars, e.g. use a *polarisation* from the *geometric quantisation* . For $`h>0`$ consider the vector field $`X_j+\mathrm{i}c_\mathrm{i}Y_j`$ from the complexification of $`𝔥^n`$, where the constant $`c_\mathrm{i}`$ has the dimension $`T/M`$ in order to satisfy the Convention 2.1, the numerical value of $`c_\mathrm{i}`$ in given units can be assumed $`1`$. We introduce operators $`D_h^j`$, $`1jn`$ representing vectors $`X_j+\mathrm{i}c_\mathrm{i}Y_j`$:

$$D_h^j=d\rho _h^r(X_j+\mathrm{i}c_\mathrm{i}Y_j)=\frac{h}{2}(_{p_j}+c_\mathrm{i}\mathrm{i}_{q_j})+2\pi (c_\mathrm{i}p_j+\mathrm{i}q_j)I=h_{\overline{z}_j}+2\pi z_jI$$
(2.13)
where $`z_j=c_\mathrm{i}p_j+\mathrm{i}q_j`$. For $`h<0`$ we define $`D_h^j=d\rho _h^r(c_\mathrm{i}Y_j+\mathrm{i}X_j)`$. Operators (2.13) are used to give the following classical result in terms of orbits:

###### Theorem 2.2 (Stone–von Neumann, cf. \[11, Chap. 1, § 5\], \[19, § 18.4\]).

All unitary irreducible representations of $`^n`$ are parametrised up to equivalence by two classes of orbits (2.7) and (2.8) of co-adjoint representation (2.6) in $`𝔥_n^{}`$:

1. The infinite dimensional representations by transformation $`\rho _h`$ (2.9) for $`h0`$ in Fock  space $`F_2(𝒪_h)L_2(𝒪_h)`$ of null solutions to the operators $`D_h^j`$ (2.13):

$$F_2(𝒪_h)=\{f_h(q,p)L_2(𝒪_h)D_h^jf_h=0,1jn\}.$$
(2.14)
2. The one-dimensional representations as multiplication by a constant on $`=L_2(𝒪_{(q,p)})`$ which drop out from (2.9) for $`h=0`$:

$$\rho _{(q,p)}(s,x,y):ce^{2\pi \mathrm{i}(qx+py)}c,$$
(2.15)
with the corresponding derived representation

$$d\rho _{(q,p)}(S)=0,d\rho _{(q,p)}(X_j)=2\pi \mathrm{i}q_j,d\rho _{(q,p)}(Y_j)=2\pi \mathrm{i}p_j.$$
(2.16)

### 2.2. Structure and Topology of the Unitary Dual of $`^n`$

The structure of the unitary dual object to $`^n`$—the collection of all different classes of unitary irreducible representations—as it appears from the method of orbits is illustrated by the Figure 1, cf. \[20, Chap. 7, Fig. 6 and 7\]. The adjoint space $`𝔥_n^{}`$ is sliced into “horizontal” hyperplanes. A plane with a parameter $`h0`$ forms a single orbit (2.7) and corresponds to a particular class of unitary irreducible representation (2.9). The plane with parameter $`h=0`$ is a family of one-point orbits $`(0,q,p)`$ (2.8), which produce one-dimensional representations (2.15). The topology on the dual object is the factor topology inherited from the adjoint space $`𝔥_n^{}`$ under the above identification, see \[21, § 2.2\].

###### Example 2.3.

A set of representations $`\rho _h`$ (2.9) with $`h0`$ is dense in the whole family of one-dimensional representations (2.15), as can be seen either from the Figure 1 or the analytic expressions (2.9) and (2.15) for those representations.

Non-commutative representations $`\rho _h`$, $`h0`$ (2.9) are known to be connected with quantum mechanics  from its origin. This explains, for example, the name of the Heisenberg group. In the contrast commutative representations (2.15) are mostly neglected and only mentioned for sake of completeness in some mathematical formulations of the Stone–von Neumann theorem. The development of *$`p`$-mechanics* started  from the observation that the union of all representations $`\rho _{(q,p)}`$, $`(q,p)^{2n}`$ naturally acts as the classical *phase space*. The sensibleness of the single union

$$𝒪_0=\underset{(q,p)^{2n}}{}𝒪_{(q,p)}$$
(2.17)
rather than unrelated set of disconnected orbits manifests itself in several ways:

1. The topological position of $`𝒪_0`$ as the limiting case (cf. Example 2.3) of quantum mechanics for $`h0`$ realises the *correspondence principle* between quantum and classical mechanics.
2. Symplectic automorphisms of the Heisenberg group (see Subsection 4.3) produce the metaplectic representation in quantum mechanics and *transitively* act by linear symplectomorphisms on the whole set $`𝒪_0\{0\}`$.
3. We got the Poisson brackets (4.7) on $`𝒪_0`$ from the same source (4.2) that leads to the correct Heisenberg equation in quantum mechanics.

The identification of $`𝒪_0`$ with the classical phase space justifies that $`q`$ and $`p`$ are measured by the units of length and momentum respectively, which supports our choice of units for $`x`$ and $`y`$ in Convention 2.1.3.

###### Remark 2.4.

Since unitary representations are classified up to a unitary equivalence one may think that their explicit realisations in particular Hilbert spaces are “the same”. However a suitable form of a representation can give many technical advantages. The classical illustration is the paper , where the comparison of the (unitary equivalent!) Schrödinger and Fock representations of $`^n`$ is the principal tool of investigation.

Our form (2.9) of representations of $`^n`$ given in Theorem 2.2 has at least two following advantages, which are rarely combined together:

1. There is the explicit physical meaning of all entries in (2.9) as will be seen bellow. In the contrast the formula (2.23) in \[33, Chap. 1\] contains terms $`\sqrt{h}`$ (in our notations), which could be hardly justified from a physical point of view.
2. The one-dimension representations (2.15) explicitly correspond to the case $`h=0`$ in (2.9). The Schrödinger representation (the most used in quantum mechanics!) is handicapped in this sense: a transition $`h0`$ from $`\rho _h`$ in the Schödinger form to $`\rho _{(q,p)}`$ requires a long discussion \[20, Ex. 7.11\].

We finish the discussion of the unitary dual of $`^n`$ by a remark about negative values of $`h`$. Since its position in the Heisenberg equation (4.10) a negative value of $`\mathrm{}`$ revert the flow of time. Thus representations $`\rho _h`$ with $`h<0`$ seems to be suitable for a description of anti-particles. There is the explicit (cf. Figure 1) mirror symmetry between matter and anti-matter through classical mechanics. In this paper however we will consider only the case of $`h>0`$.

### 2.3. Fock Spaces $`F_2(𝒪_h)`$ and Coherent States

Our Fock type spaces (2.14) are not very different \[25, Ex. 4.3\] from the standard Segal–Bargmann spaces.

###### Definition 2.5.

 The Segal–Bargmann space (with a parameter $`h>0`$) consists of functions on $`^n`$ which are holomorphic in $`z`$, i.e. $`_{\overline{z}_j}f(z)=0`$, and square integrable with respect to the measure $`e^{2\left|z\right|^2/h}dz`$ on $`^n`$:

$$_^n\left|f(z)\right|^2e^{2\left|z\right|^2/h}𝑑z<\mathrm{}.$$

Noticing the $`_{\overline{z}_j}`$ component in the operator $`D_h^j`$ (2.13) we obviously obtain

###### Proposition 2.6.

A function $`f_h(q,p)`$ is in $`F_2(𝒪_h)`$ (2.14) for $`h>0`$ if and only if the function $`f_h(z)e^{\left|z\right|^2/h}`$, $`z=p+\mathrm{i}q`$ is in the classical Segal–Bargmann space.

The space $`F_2(𝒪_h)`$ can be also described in the language of *coherent states*, (also known as *wavelets*, *matrix elements* of representation, *Berezin transform*, etc., see ). Since the representation $`\rho _h`$ is irreducible any vector $`v_0`$ in $`F_2(𝒪_h)`$ is *cyclic*, i.e. vectors $`\rho _h(g)v_0`$ for all $`gG`$ span the whole space $`F_2(𝒪_h)`$. Even all vectors are equally good in principle, some of them are more equal for particular purposes (cf. Remark 2.4). For the harmonic oscillator the preferred vector is the dimensionless *vacuum state*:

$$v_0(q,p)=\mathrm{exp}\left(\frac{2\pi }{h}\left(c_\mathrm{i}^1q^2+c_\mathrm{i}p^2\right)\right),$$
(2.18)
which corresponds to the minimal level of energy. Here $`c_\mathrm{i}`$ as was defined before (2.13) has the dimensionality $`T/M`$. One can check directly the validity of the both equation (2.14) and Convention 2.1 for (2.18), particularly the exponent is taken from a dimensionless pure number. Note also that $`v_0(q,p)`$ is destroyed by the *annihilation operators* (sf. (2.11) and (2.13)):

$$A_h^j=d\rho _h(X_j+\mathrm{i}c_\mathrm{i}Y_j)=\frac{h}{2}(_{p_j}\mathrm{i}c_\mathrm{i}_{q_j})+2\pi (c_\mathrm{i}p_j\mathrm{i}q_j)I.$$
(2.19)
We introduce a dimensionless inner product on $`F(𝒪_h)`$ by the formula:

$$f_1,f_2=\left(\frac{4}{h}\right)^n_{^{2n}}f_1(q,p)\overline{f}_2(q,p)𝑑q𝑑p$$
(2.20)
With respect to this product the vacuum vector (2.18) is normalised: $`v_0=1`$. For any observable $`A`$ the formula

$$Av_0,v_0=\left(\frac{4}{h}\right)^n_{^{2n}}Av_0(q,p)\overline{v}_0(q,p)𝑑q𝑑p$$

gives an expectation in the units of $`A`$ since both the vacuum vector $`v_0(q,p)`$ and the inner product (2.20) are dimensionless. The term $`h^n`$ in (2.20) does not only normalise the vacuum and fix the dimensionality of the inner product; it is also related to the *Plancherel measure* \[11, (1.61)\], \[33, Chap. 1, Th. 2.6\] on the unitary dual of $`^n`$.

Elements $`(s,0,0)`$ of the centre of $`^n`$ trivially act in the representation $`\rho _h`$ (2.9) as multiplication by scalars, e.g. any function is a common eigenvector of all operators $`\rho _h(s,0,0)`$. Thus the essential part \[25, Defn. 2.5\] of the operator $`\rho _h(s,x,y)`$ is determined solely by $`(x,y)^{2n}`$. The *coherent states* $`v_{(x,y)}(q,p)`$ are “left shifts” of the vacuum vector $`v_0(q,p)`$ by operators (2.9):

$`v_{(x,y)}(q,p)`$ $`=`$ $`\rho _h(0,x,y)v_0(q,p)`$
$`=`$ $`\mathrm{exp}\left(2\pi \mathrm{i}(qx+py){\displaystyle \frac{2\pi }{h}}\left(c_\mathrm{i}^1\left(q{\displaystyle \frac{h}{2}}y\right)^2+c_\mathrm{i}\left(p+{\displaystyle \frac{h}{2}}x\right)^2\right)\right).`$
Now any function from the space $`F_2(𝒪_h)`$ can be represented \[25, Ex. 4.3\] as a linear superposition of coherent states:

$`f(q,p)=[_h\stackrel{˘}{f}](q,p)`$ $`=`$ $`h^n{\displaystyle _{^{2n}}}\stackrel{˘}{f}(x,y)v_{(x,y)}(q,p)𝑑x𝑑y`$
$`=`$ $`h^n{\displaystyle _{^{2n}}}\stackrel{˘}{f}(x,y)\rho _h(x,y)𝑑x𝑑yv_{(0,0)}(q,p)`$
where $`\stackrel{˘}{f}(x,y)`$ is the *wavelet* (or *coherent states*) *transform*  of $`f(q,p)`$:

$`\stackrel{˘}{f}(x,y)=[𝒲_hf](x,y)`$ $`=`$ $`f,v_{(x,y)}_{F_2(𝒪_h)}`$
$`=`$ $`\left({\displaystyle \frac{4}{h}}\right)^n{\displaystyle _{^{2n}}}f(q,p)\overline{v}_{(x,y)}(q,p)𝑑q𝑑p.`$
The formula (2.3) can be regarded  as the *inverse wavelet transform* $``$ of $`\stackrel{˘}{f}(x,y)`$. Note that all above integrals are dimensionless, thus both the wavelet transform and its inverse are measured in the same units.

The straightforward use of the basic formula:

$$\underset{\mathrm{}}{\overset{\mathrm{}}{}}\mathrm{exp}(ax^2+bx+c)𝑑x=\sqrt{\frac{\pi }{a}}\mathrm{exp}\left(\frac{b^2}{4a}+c\right),\text{ where }a>0.$$
(2.24)
for the wavelet transform (2.3) leads to:

$$\stackrel{˘}{v}_0(s,x,y)=\mathrm{exp}2\pi \left(\mathrm{i}hs\frac{h}{4}\left(c_\mathrm{i}x^2+c_\mathrm{i}^1y^2\right)\right).$$
(2.25)
Since \[25, Prop. 2.6\] the wavelet transform $`𝒲_h`$ (2.3) intertwines $`\rho _h`$ (2.9) with the left regular representation $`\lambda _l`$ (2.5):

$$𝒲_h\rho _h(g)=\lambda _l(g)𝒲_h,\text{ for all }g^n$$

the image of an arbitrary coherent state is:

$`\stackrel{˘}{v}_{(s^{},x^{},y^{})}(s,x,y)=`$
$`\mathrm{exp}2\pi \left(\mathrm{i}h\left(ss^{}{\displaystyle \frac{1}{2}}(x^{}yxy^{})\right){\displaystyle \frac{h}{4}}\left(c_\mathrm{i}(xx^{})^2+c_\mathrm{i}^1(yy^{})^2\right)\right).`$
Needless to say that these functions are obeying Convention 2.1.

We should mention however a problem related to coherent states (2.3): all their “classical limits” for $`h0`$ are functions with supports in neighbourhoods of $`(0,0)`$. In the contrast we may wish them be supported around different classical states $`(q,p)`$. This difficulty can be resolved through a replacement of the group action of $`^n`$ in (2.3) by the “shifts” (4.8) generated by the $`p`$-mechanical brackets (4.3).

## 3. $`p`$-Mechanics: Statics

We define $`p`$-mechanical observables to be convolutions on the Heisenberg group. The next Subsection describes their multiplication and commutator as well as quantum and classical representations. The Berezin quantisation in form of wavelet transform is considered in Subsection 3.2. This is developed in Subsection 3.3 into a construction of $`p`$-observables out of either quantum or classical ones.

### 3.1. Observables in $`p`$-Mechanics, Convolutions and Commutators

In line with the standard quantum theory we give the following definition:

###### Definition 3.1.

*Observables* in $`p`$-mechanics ($`p`$-observables) are presented by operators on $`L_2(^n)`$.

Actually we will need here<sup>1</sup><sup>1</sup>1More general operators are in use for a string-like version of $`p`$-mechanics, see Subsection 5.2.3. only operators generated by convolutions on $`L_2(^n)`$. Let $`dg`$ be a left invariant measure \[19, § 7.1\] on $`^n`$, which coincides with the standard Lebesgue measure on $`^{2n+1}`$ in the exponential coordinates $`(s,x,y)`$. Then a function $`k_1`$ from the linear space $`L_1(^n,dg)`$ acts on $`k_2L_2(^n,dg)`$ by the convolution as follows:

$`(k_1k_2)(g)`$ $`=`$ $`c_h^{n+1}{\displaystyle _^n}k_1(g_1)k_2(g_1^1g)𝑑g_1`$
$`=`$ $`c_h^{n+1}{\displaystyle _^n}k_1(gg_1^1)k_2(g_1)𝑑g_1,`$
where the constant $`c_h`$ is measured in units of the action and can be assumed equal to $`1`$. Then $`c_h^{n+1}`$ has units inverse to $`dg`$. Thus the convolution $`k_1k_2`$ is measured in units those are product of units for $`k_1`$ and $`k_2`$. The composition of two convolution operators $`K_1`$ and $`K_2`$ with kernels $`k_1`$ and $`k_2`$ has the kernel defined by the same formula (3.1). Clearly two products $`K_1K_2`$ and $`K_2K_1`$ could have a different value due to non-commutativity of $`^n`$ but always are measured in the same units. Thus we can find out how distinct they are from the difference $`K_1K_2K_2K_1`$, which does not violate the Convention 2.1. This also produces the *inner derivations* $`D_k`$ of $`L_1(^n)`$ by the *commutator*:

$`D_k:f[k,f]`$ $`=`$ $`kffk`$ (3.2)
$`=`$ $`c_h^{n+1}{\displaystyle _^n}k(g_1)\left(f(g_1^1g)f(gg_1^1)\right)𝑑g_1.`$
Because we only consider observables those are convolutions on $`^n`$ we can extend a unitary representation $`\rho _h`$ of $`^n`$ to a $``$-representation $`L_1(^n,dg)`$ by the formula:

$`[\rho _h(k)f](q,p)`$ $`=`$ $`c_h^{n+1}{\displaystyle _^n}k(g)\rho _h(g)f(q,p)𝑑g`$
$`=`$ $`c_h^n{\displaystyle _{^{2n}}}\left(c_h{\displaystyle _{}}k(s,x,y)e^{2\pi \mathrm{i}hs}𝑑s\right)`$
$`\times e^{2\pi \mathrm{i}(qx+py)}f(q{\displaystyle \frac{h}{2}}y,p+{\displaystyle \frac{h}{2}}x)dxdy.`$
The last formula in the Schrödinger representation defines for $`h0`$ a *pseudodifferential operator*  on $`L_2(^n)`$ (2.14), which are known to be *quantum observables* in the Weyl quantisation. For representations $`\rho _{(q,p)}`$ (2.15) an expression analogous to (3.1) defines an operator of multiplication on $`𝒪_0`$ (2.17) by the Fourier transform of $`k(s,x,y)`$:

$$\rho _{(q,p)}(k)=\widehat{k}(0,q,p)=c_h^{n+1}_^nk(s,x,y)e^{2\pi \mathrm{i}(qx+py)}𝑑s𝑑x𝑑y,$$
(3.4)
where the direct $`\widehat{}`$ and inverse $`\stackrel{ˇ}{}`$ Fourier transforms are defined by the formulae:

$$\widehat{f}(v)=_^mf(u)e^{2\pi \mathrm{i}uv}𝑑u\text{ and }f(u)=(\widehat{f})\stackrel{ˇ}{}(u)=_^m\widehat{f}(v)e^{2\pi \mathrm{i}vu}𝑑v.$$

For reasons discussed in subsections 2.2 and 4.1 we regard the functions (3.4) on $`𝒪_0`$ as *classical observables*. Again the both representations $`\rho _h(k)`$ and $`\rho _{(q,p)}k`$ are measured in the same units as the function $`k`$ does.

From (3.1) follows that $`\rho _h(k)`$ for a fixed $`h0`$ depends only from $`\widehat{k}_s(h,x,y)`$, which is the partial Fourier transform $`sh`$ of $`k(s,x,y)`$. Then the representation of the composition of two convolutions depends only from

$`(k^{}k)\widehat{_s}`$ $`=`$ $`c_h{\displaystyle _{}}e^{2\pi \mathrm{i}hs}c_h^{n+1}{\displaystyle _^n}k^{}(s^{},x^{},y^{})`$
$`\times k(ss^{}+{\displaystyle \frac{1}{2}}(xy^{}yx^{}),xx^{},yy^{})ds^{}dx^{}dy^{}ds`$
$`=`$ $`c_h^n{\displaystyle _{^{2n}}}e^{\pi \mathrm{i}h(xy^{}yx^{})}c_h{\displaystyle _{}}e^{2\pi \mathrm{i}hs^{}}k^{}(s^{},x^{},y^{})𝑑s^{}`$
$`\times c_h{\displaystyle _{}}e^{2\pi \mathrm{i}h(ss^{}+\frac{1}{2}(xy^{}yx^{}))}`$
$`\times k(ss^{}+{\displaystyle \frac{1}{2}}(xy^{}yx^{}),xx^{},yy^{})dsdx^{}dy^{}`$
$`=`$ $`c_h^n{\displaystyle _{^{2n}}}e^{\pi \mathrm{i}h(xy^{}yx^{})}\widehat{k}_s^{}(h,x^{},y^{})\widehat{k}_s(h,xx^{},yy^{})𝑑x^{}𝑑y^{}.`$
Note that if we apply the Fourier transform $`(x,y)(q,p)`$ to the last expression (3.1) then we get the *star product* of $`\widehat{k}^{}`$ and $`\widehat{k}`$ known in *deformation* quantisation, cf. \[36, (9)–(13)\]. Consequently the representation $`\rho _h([k^{},k])`$ of the commutator (3.2) depends only from:

$`[k^{},k]\widehat{_s}=c_h^n{\displaystyle _{^{2n}}}\left(e^{\mathrm{i}\pi h(xy^{}yx^{})}e^{\mathrm{i}\pi h(xy^{}yx^{})}\right)`$
$`\times \widehat{k}_s^{}(h,x^{},y^{})\widehat{k}_s(h,xx^{},yy^{})dx^{}dy^{}`$
$`=`$ $`2\mathrm{i}c_h^n{\displaystyle _{^{2n}}}\mathrm{sin}\left(\pi h(xy^{}yx^{})\right)\widehat{k}_s^{}(h,x^{},y^{})\widehat{k}_s(h,xx^{},yy^{})𝑑x^{}𝑑y^{}.`$
The integral (3.1) turns to be equivalent to the *Moyal brackets*  for the (full) Fourier transforms of $`k^{}`$ and $`k`$. It is commonly accepted that the method of orbit is a mathematical side of the *geometric* quantisation . Our derivation of the Moyal brackets in terms of orbits shows that deformation and geometric quantisations are closely connected and both are not very far from the original quantisation of Heisenberg and Schrödinger. Yet one more their close relative can be identified as the Berezin quantisation , see the next Subsection.

###### Remark 3.2.

The expression (3.1) vanishes for $`h=0`$ as can be expected from the commutativity of representations (2.15). Thus it does not produce anything interesting on $`𝒪_0`$, that supports the common negligence to this set.

Summing up, $`p`$-mechanical observables, i.e. convolutions on $`L_2(^n)`$, are transformed

1. by representations $`\rho _h`$ (2.9) into quantum observables (3.1) with the Moyal bracket (3.1) between them;
2. by representations $`\rho _{(q,p)}`$ (2.15) into classical observables (3.4).

We did not get a meaningful brackets on classical observables yet, this will be done in Section 4.1.

### 3.2. Berezin Quantisation and Wavelet Transform

There is the following construction, known as the *Berezin quantisation* , allowing us to assign a function to an operator (observable) and an operator to a function. The scheme is based on the construction of the *coherent states* and can be derived from different sources . We prefer the group-theoretic origin of Perelomov coherent states , which is realised in (2.3). Following  we introduce the *covariant* symbol $`a(g)`$ of an operator $`A`$ on $`F_2(𝒪_h)`$ by the simple expression:

$$a(g)=Av_g,v_g,$$
(3.7)
i.e. we get a map from the linear space of operators on $`F_2(𝒪_h)`$ to a linear space of function on $`^n`$. A map in the opposite direction assigns to a function $`\stackrel{˘}{a}(g)`$ on $`^n`$ the linear operator $`A`$ on $`F_2(𝒪_h)`$ by the formula

$$A=c_h^{n+1}_^n\stackrel{}{a}(g)P_gdg,\text{ where }P_g\text{ is the projection }P_gv=v,v_gv_g.$$
(3.8)
The function $`\stackrel{}{a}(g)`$ is called the *contravariant* symbol of the operator $`A`$ (3.8).

The co- and contravariant symbols of operators are defined through the coherent states, in fact both types of symbols are realisations \[25, § 3.1\] of the direct (2.3) and inverse (2.3) wavelet transforms. Let us define a representation $`\rho _{bh}`$ of the group $`^n\times ^n`$ in the space $`(F_2(𝒪_h))`$ of operators on $`F_2(𝒪_h)`$ by the formula:

$$\rho _{bh}(g_1,g_2):A\rho _h(g_1^1)A\rho _h(g_2),\text{ where }g_1,g_2^n.$$
(3.9)
According to the scheme from  for any state $`f_0`$ on $`(F_2(𝒪_h))`$ we get the wavelet transform $`𝒲_{f_0}:(F_2(𝒪_h))C(^n\times ^n)`$:

$$𝒲_{f_0}:A\stackrel{˘}{a}(g_1,g_2)=\rho _{bh}(g_1,g_2)A,f_0.$$
(3.10)
The important particular case is given by $`f_0`$ defined through the vacuum vector $`v_0`$ (2.18) by the formula $`A,f_0_{(F_2(𝒪_h))}=Av_0,v_0_{F_2(𝒪_h)}`$. Then the wavelet transform (3.10) produces the *covariant presymbol* $`\stackrel{˘}{a}(g_1,g_2)`$ of operator $`A`$. Its restriction $`a(g)=\stackrel{˘}{a}(g,g)`$ to the diagonal $`D`$ of $`^n\times ^n`$ is exactly  the Berezin covariant symbol (3.7) of $`A`$. Such a restriction to the diagonal is done without a lost of information due to holomorphic properties of $`\stackrel{˘}{a}(g_1,g_2)`$ .

Another important example of the state $`f_0`$ is given by the trace:

$$A,f_0=\mathrm{tr}A=h^n_{^{2n}}Av_{(x,y)},v_{(x,y)}_{F_2(𝒪_h)}𝑑x𝑑y,$$
(3.11)
where coherent states $`v_{(x,y)}`$ are again defined in (2.3). Operators $`\rho _{bh}(g,g)`$ from the diagonal $`D`$ of $`^n\times ^n`$ trivially act on the wavelet transform (3.10) generated by the trace (3.11) since the trace is invariant under $`\rho _{bh}(g,g)`$. According to the general scheme  we can consider *reduced wavelet transform* to the homogeneous space $`^n\times ^n/D`$ instead of the entire group $`^n\times ^n`$. The space $`^n\times ^n/D`$ is isomorphic to $`^n`$ with the embedding $`^n^n\times ^n`$ given by $`g(g;0)`$. Furthermore the centre $`Z`$ of $`^n`$ acts trivially in the representation $`\rho _{bh}`$ as usual. Thus the only essential part of $`^n\times ^n/D`$ in the wavelet transform is the homogeneous space $`\mathrm{\Omega }=^n/Z`$. A Borel section $`𝐬:\mathrm{\Omega }^n\times ^n`$ in the principal bundle $`G\mathrm{\Omega }`$ can be defined as $`𝐬:(x,y)((0,x,y);(0,0,0))`$. We got the reduced realisation $`𝒲_r`$ of the wavelet transform (3.10) in the form:

$`𝒲_r:A\stackrel{˘}{a}_r(x,y)`$ $`=`$ $`\rho _{bh}(𝐬(x,y))A,f_0`$
$`=`$ $`\mathrm{tr}(\rho _h((0,x,y)^1)A)`$
$`=`$ $`h^n{\displaystyle _{^{2n}}}\rho _h((0,x,y)^1)Av_{(x^{},y^{})},v_{(x^{},y^{})}_{F_2(𝒪_h)}𝑑x^{}𝑑y^{}`$
$`=`$ $`h^n{\displaystyle _{^{2n}}}Av_{(x^{},y^{})},v_{(x,y)(x^{},y^{})}_{F_2(𝒪_h)}𝑑x^{}𝑑y^{}.`$ (3.13)
The formula (3.2) is the principal ingredient of the *inversion formula* for the Heisenberg group \[11, Chap. 1, (1.60)\], \[33, Chap. 1, Th. 2.7\], which reconstructs kernels of convolutions $`k(g)`$ out of operators $`\rho _h(k)`$. Therefore if we define a mother wavelet to be the identity operator $`I`$ the inverse wavelet transform (cf. (2.3)) will be

$`_ra`$ $`=`$ $`h^n{\displaystyle _{^{2n}}}a(x,y)\rho _{bh}(𝐬((0,x,y)^1))I𝑑x𝑑y`$
$`=`$ $`h^n{\displaystyle _{^{2n}}}a(x,y)\rho _h(0,x,y)𝑑x𝑑y.`$
The inversion formula for $`^n`$ insures that

###### Proposition 3.3.

The composition $`_r𝒲_r`$ is the identity map on the representations $`\rho _h(k)`$ of convolution operators on $`𝒪_h`$.

###### Example 3.4.

The wavelet transform $`𝒲_r`$ (3.13) applied to the quantum coordinate $`Q=d\rho _h(X)`$, momentum $`P=d\rho _h(Y)`$ (see (2.11)), and the energy function of the harmonic oscillator $`(c_1Q^2+c_2P^2)/2`$ produces the distributions on $`^{2n}`$:

$`Q`$ $``$ $`{\displaystyle \frac{1}{2\pi \mathrm{i}}}\delta ^{(1)}(x)\delta (y),`$
$`P`$ $``$ $`{\displaystyle \frac{1}{2\pi \mathrm{i}}}\delta (x)\delta ^{(1)}(y),`$
$`{\displaystyle \frac{1}{2}}\left(c_1Q^2+c_2P^2\right)`$ $``$ $`{\displaystyle \frac{1}{8\pi ^2}}\left(c_1\delta ^{(2)}(x)\delta (y)+c_2\delta (x)\delta ^{(2)}(y)\right),`$
where $`\delta ^{(1)}`$ and $`\delta ^{(2)}`$ are the first and second derivatives of the Dirac *delta function* $`\delta `$ respectively. The constants $`c_1`$ and $`c_2`$ have units $`M/T^2`$ and $`1/M`$ correspondingly. We will use these distributions later in Example 3.7.

### 3.3. From Classical and Quantum Observables to $`p`$-Mechanics

It is commonly accepted that we cannot deal with quantum mechanics directly and thus classical dynamics serves as an unavoidable intermediate step. A passage from classical observables to quantum ones—known as a *quantisation*—is the huge field with many concurring approaches (geometric, deformation, Weyl, Berezin, etc. quantisations) each having its own merits and demerits. Similarly one has to construct $`p`$-mechanical observables starting from classical or quantum ones by some procedure (should it be named “$`p`$-mechanisation”?), which we about to describe now.

The transition from a $`p`$-mechanical observable to the classical one is given by the formula (3.4), which in a turn is a realisation of the inverse wavelet transform (2.3):

$$\rho _{(q,p)}k=\widehat{k}(0,q,p)=c_h^{n+1}_^nk(s,x,y)e^{2\pi \mathrm{i}(qx+py)}𝑑s𝑑x𝑑y.$$
(3.15)
Similarly to a case of quantisation the classical image $`\rho _{(q,p)}k`$ (3.15) contains only a partial information about $`p`$-observable $`k`$ unless we make some additional assumptions. Let us start from a classical observable $`c(q,p)`$ and construct the corresponding $`p`$-observable. From the general consideration (see  and Section 2.3) we can partially invert the formula (3.15) by the wavelet transform (2.3):

$$\stackrel{ˇ}{c}(x,y)=[𝒲_0c](x,y)=cv_{(0,0)},v_{(x,y)}=c_h^n_{^{2n}}c(q,p)e^{2\pi \mathrm{i}(qx+py)}𝑑q𝑑p,$$
(3.16)
where $`v_{(x,y)}=\rho _{(q,p)}v_{(0,0)}=e^{2\pi \mathrm{i}(qx+py)}`$.

However the function $`\stackrel{ˇ}{c}(x,y)`$ (3.16) is not defined on the entire $`^n`$. The natural domain of $`\stackrel{ˇ}{c}(x,y)`$ according to the construction of the reduced wavelet transform  is the homogeneous space $`\mathrm{\Omega }=G/Z`$, where $`G=^n`$ and $`Z`$ is its normal subgroup of central elements $`(s,0,0)`$. Let $`𝐬:\mathrm{\Omega }G`$ be a Borel section in the principal bundle $`G\mathrm{\Omega }`$, which is used in the construction of induced representation, see \[19, § 13.1\]. For the Heisenberg group \[25, Ex. 4.3\] it can be simply defined as $`𝐬:(x,y)\mathrm{\Omega }(0,x,y)^n`$. One can naturally transfer functions from $`\mathrm{\Omega }`$ to the image $`𝐬(\mathrm{\Omega })`$ of the map $`𝐬`$ in $`G`$. However the range $`𝐬(\mathrm{\Omega })`$ of $`𝐬`$ has oftenly (particularly for $`^n`$) a zero Haar measure in $`G`$. Probably two simplest possible ways out are:

1. To increase the “weight” of function $`\stackrel{~}{c}(s,x,y)`$ vanishing outside of the range $`𝐬(\mathrm{\Omega })`$ of $`𝐬`$ by a suitable Dirac delta function on the subgroup $`Z`$. For the Heisenberg group this can be done, for example, by the map:

$$:\stackrel{ˇ}{c}(x,y)\stackrel{~}{c}(s,x,y)=\delta (s)\stackrel{ˇ}{c}(x,y),$$
(3.17)
where $`\stackrel{ˇ}{c}(x,y)`$ is given by the inverse wavelet (Fourier) transform (3.16). As we will see in Proposition 3.6 this is related to the Weyl quantisation and the Moyal brackets.
2. To extend the function $`\stackrel{ˇ}{c}(x,y)`$ to the entire group $`G`$ by a tensor product with a suitable function on $`Z`$, for example $`e^{s^2}`$:

$$\stackrel{ˇ}{c}(x,y)\stackrel{~}{c}(s,x,y)=e^{s^2}\stackrel{ˇ}{c}(x,y).$$

In order to get the *correspondence principle* between classical and quantum mechanics (cf. Example 2.3) the function on $`Z`$ has to satisfy some additional requirements. For $`^n`$ it should vanish for $`s\pm \mathrm{}`$, which fulfils for both $`e^{s^2}`$ and $`\delta (s)`$ from the previous item. In this way we get infinitely many essentially different quantisations with non-equivalent *deformed* Moyal brackets between observables.

There are other more complicated possibilities not mentioned here, which can be of some use if some additional information or assumptions are used to extend functions from $`\mathrm{\Omega }`$ to $`G`$. We will focus here only on the first “minimalistic” approach from the two listed above.

###### Example 3.5.

The composition of the wavelet transform $`𝒲_0`$ (3.16) and the map $``$ (3.17) applied to the classical coordinate, momentum, and the energy function of a harmonic oscillator produces the distributions on $`^n`$:

$`q`$ $``$ $`{\displaystyle \frac{1}{2\pi \mathrm{i}}}\delta (s)\delta ^{(1)}(x)\delta (y),`$ (3.18)
$`p`$ $``$ $`{\displaystyle \frac{1}{2\pi \mathrm{i}}}\delta (s)\delta (x)\delta ^{(1)}(y),`$ (3.19)
$`{\displaystyle \frac{1}{2}}\left(c_1q^2+c_2p^2\right)`$ $``$ $`{\displaystyle \frac{1}{8\pi ^2}}\left(c_1\delta (s)\delta ^{(2)}(x)\delta (y)+c_2\delta (s)\delta (x)\delta ^{(2)}(y)\right),`$ (3.20)
where $`\delta ^{(1)}`$, $`\delta ^{(2)}`$, $`c_1`$, and $`c_2`$ are defined in Example 3.4. We will use these distributions later in the Example 4.3.

If we apply the representation $`\rho _h`$ (3.1) to the function $`\stackrel{~}{c}(s,x,y)`$ (3.17) we will get the operator on $`F_2(𝒪_h)`$:

$`𝒬_h(c)`$ $`=`$ $`c_h^{n+1}{\displaystyle _^n}\stackrel{~}{c}(s,x,y)\rho _h(s,x,y)𝑑s𝑑x𝑑y`$ (3.21)
$`=`$ $`c_h^{n+1}{\displaystyle _{^{2n}}}{\displaystyle _{}}\delta (s)\stackrel{ˇ}{c}(x,y)e^{sd\rho _h(S)+xd\rho _h(X)+yd\rho _h(Y)}𝑑s𝑑x𝑑y`$
$`=`$ $`c_h^{n+1}{\displaystyle _{}}\delta (s)e^{2\pi \mathrm{i}sh}𝑑s{\displaystyle _{^{2n}}}\stackrel{ˇ}{c}(x,y)e^{xd\rho _h(X)+yd\rho _h(Y)}𝑑x𝑑y`$
$`=`$ $`c_h^n{\displaystyle _{^{2n}}}\stackrel{ˇ}{c}(x,y)e^{xd\rho _h(X)+yd\rho _h(Y)}𝑑x𝑑y,`$
where the last expression is exactly the *Weyl quantisation* (the *Weyl correspondence* \[11, § 2.1\]) if the Schrödinger realisation with $`d\rho _h(X)=q`$ and $`d\rho _h(Y)=\mathrm{i}h_q`$ on $`L_2(^n)`$ is chosen for $`\rho _h`$. Thus we demonstrate that

###### Proposition 3.6.

The *Weyl quantisation* $`𝒬_h`$ (3.21) is the composition of the wavelet transform (3.16), the extension $``$ (3.17), and the representation $`\rho _h`$ (2.9):

$$𝒬_h=\rho _h𝒲_0.$$
(3.22)
The similar construction can be carried out if we have a quantum observable $`A`$ and wish to recover a related $`p`$-mechanical object. The wavelet transform $`𝒲_r`$ (3.2) maps $`A`$ into the function $`a(x,y)`$ defined on $`\mathrm{\Omega }`$ and we again face the problem of extension of $`a(x,y)`$ to the entire group $`^n`$. If it will be once more solved as in the classical case by the tensor product with the delta function $`\delta (s)`$ then we get the following formula:

$$Aa(s,x,y)=𝒲_r(A)=h^n\delta (s)_{^{2n}}Av_{(x^{},y^{})},v_{(x,y)(x^{},y^{})}_{F_2(𝒪_h)}𝑑x^{}𝑑y^{}.$$

We can apply to this function $`a(s,x,y)`$ the representation $`\rho _{(q,p)}`$ and obtain a classical observables $`\rho _{(q,p)}(a)`$. For a reasonable quantum observable $`A`$ its classical image $`\rho _{(q,p)}𝒲_r(A)`$ will coincide with its classical limit $`C_{h0}A`$:

$$C_{h0}=\rho _{(q,p)}𝒲_r,$$
(3.23)
which is expressed here through integral transformations and does not explicitly use any limit transition for $`h0`$. The Figure 2 illustrates various transformations between quantum, classical, and $`p`$-observables. Besides the mentioned decompositions (3.22) and (3.23) there are presentations of identity maps on classical and quantum spaces correspondingly:

$$_c=\rho _{(q,p)}𝒲_0,_h=\rho _h𝒲_h.$$

###### Example 3.7.

The wavelet transform $`𝒲_r`$ applied to the quantum coordinate $`Q`$, momentum $`P`$, and the energy function of a harmonic oscillator $`(c_1Q^2+c_2P^2)/2`$ was calculated in Example 3.4. The composition with the above map $``$ yields the distributions:

$`Q`$ $``$ $`{\displaystyle \frac{1}{2\pi \mathrm{i}}}\delta (s)\delta ^{(1)}(x)\delta (y),`$
$`P`$ $``$ $`{\displaystyle \frac{1}{2\pi \mathrm{i}}}\delta (s)\delta ^{(1)}(x)\delta (y),`$
$`{\displaystyle \frac{1}{2}}\left(c_1Q^2+c_2P^2\right)`$ $``$ $`{\displaystyle \frac{1}{2\pi ^2}}\left(c_1\delta (s)\delta ^{(2)}(x)\delta (y)+c_2\delta (s)\delta (x)\delta ^{(2)}(y)\right),`$
which are exactly the same as in the Example 3.5.

## 4. $`p`$-Mechanics: Dynamics

We introduce the $`p`$-mechanical brackets, which suit to all essential physical requirements and have a non-trivial classical representation coinciding with the Poisson brackets. A consistent $`p`$-mechanical dynamic equations is given in Subsection 4.2 and is analysed for the harmonic oscillator. Symplectic automorphisms of the Heisenberg group produce symplectic symmetries of $`p`$-mechanical, quantum, and classical dynamics in Subsection 4.3.

### 4.1. $`p`$-Mechanical Brackets on $`^n`$

Having observables as convolutions on $`^n`$ we need a dynamic equation for their time evolution. To this end we seek a time derivative generated by an observable associated with energy.

###### Remark 4.1.

The first candidate is the derivation coming from commutator (3.2). However the straight commutator has at least two failures:

1. It cannot produce any dynamics on $`𝒪_0`$ (2.17), see Remark 3.2.
2. It violates the Convention 2.1 as indicated bellow.

As well known the classical energy is measured in $`ML^2/T^2`$ so does the $`p`$-mechanical energy $`E`$. Consequently the commutator $`[E,]`$ (3.2) with the $`p`$-energy has units $`ML^2/T^2`$ whereas the time derivative should be measured in $`1/T`$, i.e. the mismatch is in the units of action $`ML^2/T`$.

Fortunately, there is a possibility to fix the both above defects of the straight commutator at the same time. Let us define a multiple $`𝒜`$ of a right inverse operator to the vector field $`S`$ (2.3) on $`^n`$ by its actions on exponents—characters of the centre $`Z^n`$:

$$S𝒜=4\pi ^2I,\text{ where }𝒜e^{2\pi \mathrm{i}hs}=\{\begin{array}{cc}\frac{2\pi }{\mathrm{i}h}e^{2\pi \mathrm{i}hs},\hfill & \text{if }h0,\hfill \\ 4\pi ^2s,\hfill & \text{if }h=0.\hfill \end{array}$$
(4.1)
An alternative definition of $`𝒜`$ as the convolution with a distribution is given in .

We can extend $`𝒜`$ by the linearity to the entire space $`L_1(^n)`$. As a multiplier of a right inverse to $`S`$ the operator $`𝒜`$ is measured in $`T/(ML^2)`$—exactly that we need to correct the second of above mentioned defects of the straight commutator. Thus we introduce  the modified convolution operation $``$ on $`L_1(^n)`$:

$$k^{}k=(k^{}k)𝒜$$
(4.2)
and the associated modified commutator ($`p`$-mechanical brackets):

$$\{[k^{},k]\}=[k^{},k]𝒜=k^{}kkk^{}.$$
(4.3)
Obviously (4.3) is a bilinear antisymmetric form on the convolution kernels. It was also demonstrated in  that $`p`$-mechanical brackets satisfy to the Leibniz and Jacoby identities. They are all important for a consistent dynamics  along with the dimensionality condition given in the beginning of this Subsection.

From (3.1) one gets $`\rho _h(𝒜k)=\frac{2\pi }{ih}\rho _h(k)`$ for $`h0`$. Consequently the modification of the commutator for $`h0`$ is only slightly different from the original one:

$$\rho _h\{[k^{},k]\}=\frac{1}{\mathrm{i}\mathrm{}}[\rho _h(k^{}),\rho _h(k)],\text{ where }\mathrm{}=\frac{h}{2\pi }0.$$
(4.4)
The integral representation of the modified commutator kernel become (cf. (3.1)):

$$\{[k^{},k]\}\widehat{_s}=c_h^n_{^{2n}}\frac{4\pi }{h}\mathrm{sin}\left(\pi h(xy^{}yx^{})\right)\widehat{k}_s^{}(h,x^{},y^{})\widehat{k}_s(h,xx^{},yy^{})𝑑x^{}𝑑y^{},$$
(4.5)
where we can understand the expression under the integral as

$$\frac{4\pi }{h}\mathrm{sin}\left(\pi h(xy^{}yx^{})\right)=4\pi ^2\underset{k=1}{\overset{\mathrm{}}{}}(1)^{k+1}\left(\pi h\right)^{2(k1)}\frac{(xy^{}yx^{})^{2k1}}{(2k1)!}$$
(4.6)
This makes the operation (4.5) for $`h=0`$ significantly distinct from the vanishing integral (3.1). Indeed it is natural to assign the value $`4\pi ^2(xy^{}yx^{})`$ to (4.6) for $`h=0`$. Then the integral in (4.5) becomes the Poisson brackets for the Fourier transforms of $`k^{}`$ and $`k`$ defined on $`𝒪_0`$ (2.17):

$$\rho _{(q,p)}\{[k^{},k]\}=\frac{\widehat{k}^{}(0,q,p)}{q}\frac{\widehat{k}(0,q,p)}{p}\frac{\widehat{k}^{}(0,q,p)}{p}\frac{\widehat{k}(0,q,p)}{q}.$$
(4.7)
The same formula is obtained \[27, Prop. 3.5\] if we directly calculate $`\rho _{(q,p)}\{[k^{},k]\}`$ rather than resolve the indeterminacy for $`h=0`$ in (4.6). This means the continuity of our construction at $`h=0`$ and represents the *correspondence principle* between quantum and classical mechanic.

We saw that the remedy of the second failure of commutator in Remark 4.1 (which was our duty according to Convention 2.1) by the antiderivative (4.1) improves the first defect as well (which is a very pleasant and surprising bonus). There are probably much simpler ways to fix the dimensionality of commutator “by hands”. However not all of them obviously would produce the Poisson brackets on $`𝒪_0`$ as the antiderivative (4.1).

We arrived to the following observation: *Poisson brackets and inverse of the Planck constant $`1/h`$ have the same dimensionality because they are image of the same object (anti-derivative (4.1)) under different representations (2.9) and (2.15) of the Heisenberg group.*

Note that functions $`X=\delta (s)\delta ^{(1)}(x)\delta (y)`$ and $`Y=\delta (s)\delta (x)\delta ^{(1)}(y)`$ (see (3.18) and (3.19)) on $`^n`$ are measured in units $`L`$ and $`ML^2/T`$ (inverse to $`x`$ and $`y`$) correspondingly because they are respective derivatives of the dimensionless function $`\delta (s)\delta (x)\delta (y)`$. Then the $`p`$-mechanical brackets $`\{[X,]\}`$ and $`\{[Y,]\}`$ with these functions have dimensionality of $`T/(ML^2)`$ and $`1/L`$ correspondingly. Their representation $`\rho _{}\{[X,]\}`$ and $`\rho _{}\{[Y,]\}`$ (for both type of representations $`\rho _h`$ and $`\rho _{(q,p)}`$) are measured by $`L`$ and $`ML^2/T`$ and are simple derivatives:

$$\rho _{}\{[X,]\}=\frac{}{p},\rho _{}\{[Y,]\}=\frac{}{q}.$$
(4.8)
Thus $`\rho _{}\{[X,]\}`$ and $`\rho _{}\{[Y,]\}`$ are generators of shits on both types of orbits $`𝒪_h`$ and $`𝒪_0`$ independent from value of $`h`$.

### 4.2. $`p`$-Mechanical Dynamic Equation

Since the modified commutator (4.3) with a $`p`$-mechanical energy has the dimensionality $`1/T`$—the same as the time derivative—we introduce the dynamic equation for an observable $`f(s,x,y)`$ on $`^n`$ based on that modified commutator as follows

$$\frac{df}{dt}=\{[f,E]\}.$$
(4.9)
###### Remark 4.2.

It is a general tendency to make a Poisson brackets or quantum commutator out of any two observables and say that they form a Lie algebra. However there is a physical meaning to do that if at least one of two observables is an energy, coordinate or momentum: in these cases the brackets produce the time derivative (4.9) or corresponding shift generators (4.8 of the other observable.

A simple consequence of the previous consideration is that the $`p`$-dynamic equation (4.9) is reduced

1. by the representation $`\rho _h`$, $`h0`$ (2.9) on $`F_2(𝒪_h)`$ (2.7) to Moyal’s form of Heisenberg equation \[36, (8)\] based on the formulae (4.4) and (4.5):

$$\frac{d\rho _h(f)}{dt}=\frac{1}{i\mathrm{}}[\rho _h(f),H_h],\text{ where the operator }H_h=\rho _h(E);$$
(4.10)
2. by the representations $`\rho _{(q,p)}`$ (2.15) on $`𝒪_0`$ (2.17) to Poisson’s equation \[2, § 39\] based on the formula (4.7):

$$\frac{d\widehat{f}}{dt}=\{\widehat{f},H\}\text{ where the function }H(q,p)=\rho _{(q,p)}E=\widehat{E}(0,q,p).$$
(4.11)

The same connections are true for the solutions of the three equations (4.9)–(4.11).

###### Example 4.3 (harmonic oscillator, of course ;-).

 Let the $`p`$-mechanical energy function of a harmonic oscillator be as obtained in Examples 3.5 and 3.7:

$$E(s,x,y)=\frac{1}{8\pi ^2}\left(c_1\delta (s)\delta ^{(2)}(x)\delta (y)+c_2\delta (s)\delta (x)\delta ^{(2)}(y)\right),$$
(4.12)
Then the $`p`$-dynamic equation (4.9) on $`^n`$ obeying the Convention 2.1 is

$$\frac{d}{dt}f(t;s,x,y)=\underset{j=1}{\overset{n}{}}\left(c_2x_j\frac{}{y_j}c_1y_j\frac{}{x_j}\right)f(t;s,x,y).$$
(4.13)
Solutions to the above equation is well known to be rotations in each of $`(x_j,y_j)`$ planes given by:

$`f(t;s,x,y)`$ $`=`$ $`f_0(s,x\mathrm{cos}(\sqrt{c_1c_2}t)\sqrt{{\displaystyle \frac{c_1}{c_2}}}y\mathrm{sin}(\sqrt{c_1c_2}t),`$
$`\sqrt{{\displaystyle \frac{c_2}{c_1}}}x\mathrm{sin}(\sqrt{c_1c_2}t)+y\mathrm{cos}(\sqrt{c_1c_2}t)).`$
This expression respects the Convention 2.1. Since the dynamics on $`L_2(^n)`$ is given by a symplectic linear transformation of $`^n`$ its Fourier transform (2.10) to $`L_2(𝔥_n^{})`$ is the adjoint symplectic linear transformation of orbits $`𝒪_h`$ and $`𝒪_0`$ in $`𝔥_n^{}`$, see Figure 3.

The representation $`\rho _h`$ transforms the energy function $`E`$ (4.12) into the operator

$$H_h=\frac{1}{8\pi ^2}(c_1Q^2+c_2P^2),$$
(4.15)
where $`Q=d\rho _h(X)`$ and $`P=d\rho _h(Y)`$ are defined in (2.11). The representation $`\rho _{(q,p)}`$ transforms $`E`$ into the classical Hamiltonian

$$H(q,p)=\frac{c_1}{2}q^2+\frac{c_2}{2}p^2.$$
(4.16)
The $`p`$-dynamic equation (4.9) in form (4.13) is transformed by the representations $`\rho _h`$ into the Heisenberg equation

$$\frac{d}{dt}f(t;Q,P)=\frac{1}{i\mathrm{}}[f,H_h],\text{ where }\frac{1}{i\mathrm{}}[f,H_h]=c_1p\frac{f}{q}c_2q\frac{f}{p},$$
(4.17)
defined by the operator $`H_h`$ (4.15). The representation $`\rho _{(q,p)}`$ produces the Hamilton equation

$$\frac{d}{dt}f(t;q,p)=c_1p\frac{f}{q}c_2q\frac{f}{p}$$
(4.18)
defined by the Hamiltonian $`H(q,p)`$ (4.16). Finally, to get the solution for equations (4.17) and (4.18) it is enough to apply representations $`\rho _h`$ and $`\rho _{(q,p)}`$ to the solution (4.3) of $`p`$-dynamic equation (4.13).

Summing up we can rephrase the title of : *quantum and classical mechanics live and work together on the Heisenberg group and are separated only in irreducible representations of $`^n`$*.

### 4.3. Symplectic Invariance from Automorphisms of $`^n`$

Let $`A:^{2n}^{2n}`$ be a linear *symplectomorphism* \[2, § 41\], \[11, § 4.1\], i.e. a map defined by $`2n\times 2n`$ matrix:

$$A:(\begin{array}{c}x\\ y\end{array})(\begin{array}{cc}a& b\\ c& d\end{array})(\begin{array}{c}x\\ y\end{array})=(\begin{array}{c}ax+by\\ cx+dy\end{array})$$

preserving the symplectic form (2.2):

$$\omega (A(x,y);A(x^{},y^{}))=\omega (x,y;x^{},y^{}).$$
(4.19)
All such transformations form the symplectic group $`Sp(n)`$. The Convention 2.1 implies that sub-blocks $`a`$ and $`d`$ of $`A`$ have to be dimensionless while $`b`$ and $`c`$ have to be of reciprocal dimensions $`M/T`$ and $`T/M`$ respectively.

It is follows from the identities (4.19) and (2.1) that the the linear transformation $`\alpha :^n^n`$ such that $`\alpha (s,x,y)=(s,A(x,y))`$ is an automorphism of $`^n`$. Let us also denote by $`\stackrel{~}{\alpha }=\stackrel{~}{\alpha }_A`$ a unitary transformation of $`L_2(^n)`$ in the form

$$\stackrel{~}{\alpha }(f)(s,x,y)=\sqrt{deta}f(s,A(x,y)),$$

which is well defined \[11, § 4.2\] on the double cover $`\stackrel{~}{Sp}(n)`$ of the group $`Sp(n)`$. The correspondence $`A\stackrel{~}{\alpha }_A`$ is a linear unitary representation of the symplectic group in $`L_2(^n)`$. One can also check the intertwining property

$$\lambda _{l(r)}(g)\stackrel{~}{\alpha }=\stackrel{~}{\alpha }\lambda _{l(r)}(\alpha (g))$$
(4.20)
for the left (right) regular representations (2.5) of $`^n`$.

Because $`\alpha `$ is an automorphism of $`^n`$ the map $`\alpha ^{}:k(g)k(\alpha (g))`$ is an automorphism of the convolution algebra $`L_1(^n)`$ with the multiplication $``$ (3.1), i.e. $`\alpha ^{}(k_1)\alpha ^{}(k_2)=\alpha ^{}(k_1k_2)`$. Moreover $`\alpha ^{}`$ commutes with the antiderivative $`𝒜`$ (4.1), thus $`\alpha ^{}`$ is an automorphism of $`L_1(^n)`$ with the modified multiplication $``$ (4.2) as well, i.e. $`\alpha ^{}(k_1)\alpha ^{}(k_2)=\alpha ^{}(k_1k_2)`$. By the linearity we can extend the intertwining property (4.20) to the convolution operator $`K`$ as follows:

$$\alpha ^{}K\stackrel{~}{\alpha }=\stackrel{~}{\alpha }K.$$
(4.21)
Since $`\alpha `$ is an automorphism of $`^n`$ it fixes the unit $`e`$ of $`^n`$ and its differential $`d\alpha :𝔥^n𝔥^n`$ at $`e`$ is given by the same matrix as $`\alpha `$ in the exponential coordinates. Obviously $`d\alpha `$ is an automorphism of the Lie algebra $`𝔥^n`$. By the duality between $`𝔥^n`$ and $`𝔥_n^{}`$ we obtain the adjoint map $`d\alpha ^{}:𝔥_n^{}𝔥_n^{}`$ defined by the expression

$$d\alpha ^{}:(h,q,p)(h,A^t(q,p)),$$
(4.22)
where $`A^t`$ is the transpose of $`A`$. Obviously $`d\alpha ^{}`$ preserves any orbit $`𝒪_h`$ (2.7) and maps the orbit $`𝒪_{(q,p)}`$ (2.8) to $`𝒪_{A^t(q,p)}`$.

Identity (4.22) indicates that both representations $`\rho _h`$ and $`(\rho _h\alpha )(s,x,y)=\rho _h(s,A(x,y))`$ for $`h0`$ correspond to the same orbit $`𝒪_h`$. Thus they should be equivalent, i.e. there is an intertwining operator $`U_A:F_2(𝒪_h)F_2(𝒪_h)`$ such that $`U_A^1\rho _hU_A=\rho _h\alpha `$. Then the correspondence $`\sigma :AU_A`$ is a linear unitary representation of the double cover $`\stackrel{~}{Sp}(n)`$ of the symplectic group called the *metaplectic representation* \[11, § 4.2\], .

Thus we have

###### Proposition 4.4.

The $`p`$-mechanical brackets are invariant under the symplectic automorphisms of $`^n`$: $`\{[\stackrel{~}{\alpha }k_1,\stackrel{~}{\alpha }k_2]\}=\stackrel{~}{\alpha }\{[k_1,k_2]\}`$. Consequently the dynamic equation (4.9) has symplectic symmetries which are reduced

1. by $`\rho _h`$, $`h0`$ on $`𝒪_h`$ (2.7) to the metaplectic representation in quantum mechanics;
2. by $`\rho _{(q,p)}`$ on $`𝒪_0`$ (2.17) to the symplectic symmetries of classical mechanics \[2, § 38\].

Combining intertwining properties of all three components (3.22) in the Weyl quantisation we get

###### Corollary 4.5.

The Weyl quantisation $`𝒬_h`$ (3.21) is the *intertwining operator* between classical and metaplectic representations.

## 5. Conclusions

### 5.1. Discussion

Our intention is to demonstrate that the complete representation theory of the Heisenberg group $`^n`$, which includes one-dimensional commutative representations, is a sufficient language for *both* classical and quantum theory.

It is natural to describe the complete set of unitary irreducible representations by the orbit method of Kirillov. The analysis carried out in Subsection 2.2 and illustrated in Figure 1 shows that the position of one-dimensional representations $`\rho _{(q,p)}`$ within the unitary dual of $`^n`$ relates them to classical mechanics. Various connections of infinite dimensional representations $`\rho _h`$ of $`^n`$ to quantum mechanics has been known for a long time.

Convolutions operators on $`^n`$ is a natural class to be associated with physical observables. They are reduced by infinite dimensional representations $`\rho _h`$ to the pseudodifferential operators, which are observables in the Weyl quantisation. The one-dimensional representations $`\rho _{(q,p)}`$ map convolutions into classical observables—functions on the phase space. The wavelets technique allows us to transform these three types of observables into each other, which is illustrated by Figure 2.

A nontrivial dynamics in the phase space—the space of one-dimensional representations of $`^n`$—could be obtained from the commutator on $`^n`$ with a help of the anti-derivative operator $`𝒜`$ (4.1). The $`p`$-mechanical dynamic equation (4.9) based on the operator $`𝒜`$ possesses all desirable properties for description of a physical time evolution and its solution gives both classic and quantum dynamics. See Figure 3 for the familiar dynamics of the harmonic oscillator.

Finally, the symplectic automorphisms of the Heisenberg group preserve the dynamic equation (4.9) and all its solutions. In representations of the Heisenberg group this reduces to the symplectic invariance of classical mechanics and the metaplectic invariance of the quantum description. Moreover the symplectic transformations act transitively on the set $`𝒪_0`$ (2.17) of one-dimensional representations supporting its $`p`$-mechanical interpretation as the classical phase space, see Figure 4.

### 5.2. Further Developments

The present paper deals only with elementary aspects of $`p`$-mechanics. Notion of physical states in $`p`$-mechanics is considered in , where its usefulness for a forced oscillator is demonstrated. Paper  discusses also connection of $`p`$-mechanics and *contextual interpretation* . Our study is a part of the Erlangen-type approach  in non-commutative geometry. It could be extended in several directions:

#### 5.2.1. Quantum-Classical Interaction

The long standing discussion  about quantum-classical interaction can be treated as follows. Let $`𝔹`$ be a nilpotent step two Heisenberg-like group of elements $`(s_1,s_2;x_1,y_1;x_2,y_2)`$ with the only non-trivial commutators in the Lie algebra (cf. (2.4)) as follows:

$$[X_i,Y_j]=\delta _{ij}S_i.$$

Thus $`𝔹`$ has the two dimensional centre $`(s_1,s_2,0,0,0,0)`$ and the adjoint space of characters of $`𝔹`$ is also two dimensional. We can regard it as being spanned by two different Planck constants $`h_1`$ and $`h_2`$. There is a possibility to study the case $`h_10`$ and $`h_2=0`$, which correspond to a quantum behaviour of coordinates $`(x_1,y_1)`$ and a classical dynamics in $`(x_2,y_2)`$. This study was initiated in  but oversaw some homological aspects of the construction and is not satisfactory completed yet.

#### 5.2.2. Quantum Field Theory

Mathematical formalism of quantum mechanics uses complex numbers in order to provide unitary infinite dimensional representations of the Heisenberg group $`^n`$. In a similar way the De Donder–Weyl formalism for classical field theories  requires *Clifford numbers*  for their quantisation. It was recently realised  that the appearance of Clifford algebras is induced by the Galilean group—a nilpotent step two Lie group with multidimensional centre. In the one-dimensional case an element of the Galilean group is $`(s_1,\mathrm{},s_n,x,y_1,\mathrm{},y_n)`$ with corresponding the Lie algebra described by the non-vanishing commutators:

$$[X,Y_j]=S_j,j=1,2,\mathrm{},n.$$

This corresponds to several momenta $`y_1`$, $`y_2`$, …, $`y_n`$ adjoint to a single field coordinate $`x`$ . For field theories it is worth  to consider Clifford valued representations induced by Clifford valued “characters” $`e^{2\pi (e_1h_1s_1+\mathrm{}+e_nh_ns_n)}`$ of the centre, where $`e_1`$, …$`e_n`$ are imaginary units spanning the Clifford algebra. The associated Fock spaces were described in . In  we quantise the De Donder–Weyl field equations (similarly to our consideration in Subsection 4.1) with the help of composed antiderivative operator $`𝒜=_1^ne_i𝒜_i`$, where $`S_i𝒜_i=4\pi ^2I`$. There are important mathematical and physical questions related to the construction, notably the rôle of the Dirac operator , which deserve further careful considerations.

#### 5.2.3. String Theory

There is a possibility to use $`p`$-mechanical picture for a string-like theory. Indeed the $`p`$-dynamics of a harmonic oscillator as presented in the Example 4.3 and Figure 3 consists of the uniform rotation of lines around the $`h`$-axis—one can say *strings*—with the same $`(q,p)`$ coordinates but different values of the Planck constant$`h`$.

In case of a more general energy, which is still however given by a *convolution* on $`^n`$, the dynamics can be more complicated. For example, it may not correspond to a point transformation of the adjoint space $`𝔥_n^{}`$. Alternatively a generic point transformation may transform a straight line $`(h,q_0,p_0)`$ with fixed $`(q_0,p_0)^{2n}`$ and variable $`h`$ into a generic curve transversal to all $`(q,p)`$-planes. However all spaces $`F_2(𝒪_h)`$ are invariant under any $`p`$-dynamics generated by a convolution on $`^n`$.

However if an energy is given by an arbitrary operator on $`L_2(^n)`$  then spaces $`F_2(𝒪_h)`$ for different $`h`$ are no longer invariant during the evolution and could be mixed together. This opens a possibility of longitudinal dynamics of strings along the $`h`$-axis as well. It may seem strange to have a dynamics along $`h`$ which is a *constant*, not a variable. However there is a duality  between the “Planck constant” $`h`$ and the “tension of string” $`\alpha ^{}`$. Dualities and symmetries between $`h`$ and $`\alpha ^{}`$ can be reflected in a dynamics which mixes spaces $`F_2(𝒪_h)`$ with different $`h`$.

## Acknowledgements

I am grateful to A. Brodlie for many useful discussions and comments. Anonymous referees made numerous critical remarks and suggestions, which resulted into the paper’s improvements.


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# IMSc/2002/12/41 Topological field patterns of the Yang-Mills theory

## 1 Introduction

In this letter we develop a formalism to describe generic topological field patterns of the Yang-Mills theory. This is done using certain gauge invariant special directions (actually orthonormal frames)  provided by the non-Abelian magnetic fields. These are the analogues of the Ricci principal directions  in general relativity. The singularities of these frames locate the topological aspects. We illustrate this explicitly in the case of the ’t Hooft-Polyakov monopole . This formalism provides a characterisation of the ’t Hooft-Polyakov monopole using only the gauge fields, even in the interior. The framework is in the spirit of the Abelian projection procedure of ’t Hooft . The procedure has some connection with Ref. , but our emphasis is to use only the gauge fields and not the Higgs.

The topological character of the ’t Hooft-Polyakov monopole  is mainly described by the behaviour of the Higgs field $`\varphi ^a(x)`$, $`a=1,2,3`$, at spatial infinity: $`\varphi ^a(x)x^a/r`$ for large $`r`$($`=\sqrt{x^ax^a}`$). It has been recognized from the beginning  that such a behaviour of the Higgs field requires it to be zero at some point $`x_0`$ in the interior which may be identified with the ‘centre’ of the ’t Hooft-Polyakov monopole. Using the Higgs field, we can construct the Poincaré -Hopf current

$`k_i={\displaystyle \frac{1}{2}}ϵ_{ijk}ϵ_{abc}\widehat{\varphi }^a_j\widehat{\varphi }^b_k\widehat{\varphi }^c`$ (1.1)
where $`\widehat{\varphi }^a=\varphi ^a/(\varphi ^b\varphi ^b)^{1/2}`$ is the normalized Higgs field. This is divergenceless except at the centre $`x_0`$ where $`\widehat{\varphi }^a`$ is undefined:

$`_ik_i(x)=4\pi \delta ^{(3)}(xx_0).`$ (1.2)
The monopole charge is thereby related to the topological charge,

$`M`$ $`=`$ $`{\displaystyle \frac{1}{4\pi }}{\displaystyle d^3x_ik_i(x)}`$ (1.3)
$`=`$ $`{\displaystyle \frac{1}{4\pi }}{\displaystyle _S}𝑑S^ik_i(x),`$
where the surface integration can be carried over any surface $`S`$ enclosing the centre. This counts the number of times the normalized Higgs field covers the unit sphere in the isospace when we cover the surface $`S`$ once. In this way the Poincare-Hopf index of the isolated zero of the Higgs field gives the topological character of the ’t Hooft-Polyakov monopole.

The ’t Hooft-Polyakov monopole may also be described by gauge field using the ’t Hooft Abelian magnetic field

$`b_i=\widehat{\varphi }^aB{}_{i}{}^{a}+{\displaystyle \frac{1}{2}}ϵ_{ijk}ϵ_{abc}\widehat{\varphi }^aD_j\widehat{\varphi }^bD_k\widehat{\varphi }^c`$ (1.4)
where $`B{}_{i}{}^{a}=ϵ_{ijk}(_jA{}_{k}{}^{a}\frac{1}{2}ϵ_{abc}A{}_{j}{}^{b}A{}_{k}{}^{c})`$ is the non-Abelian magnetic field and $`D_i\widehat{\varphi }^a=_i\widehat{\varphi }^aϵ_{abc}A{}_{i}{}^{b}\widehat{\varphi }_{}^{c}`$ is the covariant derivative of the (normalized) Higgs field. We have

$`b_i=ϵ_{ijk}_ja_k+k_i,`$ (1.5)
where $`a_i=\widehat{\varphi }^aA_i^a`$. The magnetic charge $`_ib_i`$ comes entirely from the topological charge defined above: $`_ib_i(x)=4\pi \delta ^{(3)}(xx_0)`$.

## 2 Topological characterisation using only gauge fields

It is to be noted that the above characterisation using the non-Abelian gauge potential, necessarily uses the Higgs field also. In the asymptotic region, $`r\mathrm{}`$, generalised Stokes’ theorem can be used to characterise the monopole using only the non-Abelian gauge field . But this approach does not work in the interior region. A topological characterisation of monopole using only gauge field everywhere including the interior has been realised recently .

A gauge invariant characterisation of monopole using only the non-Abelian gauge field is as follows: Consider a $`3\times 3`$, real, symmetric matrix

$$S_{ij}(x)=B{}_{i}{}^{a}(x)B_j^a(x)$$
(2.1)
which is gauge invariant. Consider the eigenvalue equation

$$S_{ij}(x)\zeta _j^A(x)=\lambda ^A(x)\zeta _i^A(x),A=1,2,3.$$
(2.2)
Here there is no summation over $`A`$. Since $`S_{ij}`$ is symmetric, the normalised eigenvectors $`\zeta _i^A(x)`$ provide an orthonormal frame at each $`x`$, i.e.,

$$\zeta {}_{i}{}^{A}(x)\zeta _i^B(x)=\delta ^{AB}.$$
(2.3)
This frame is invariant under the local gauge transformations. The topological aspects of the monopole configuration can be related to the singularities of these three vector fields $`\zeta _i^A(x),A=1,2,3.`$ To be specific, one of these, say $`\zeta _i^1`$, will appear to be diverging from the centre of the monopole. Thus here we have three orthonormal vectors to characterise the topological aspects completely in contrast with one unit vector used in the Faddeev-Niemi ansatz .

It is to be noted that the set $`\lambda ^A(x)`$ and $`\zeta _i^A(x)`$ together provide the complete gauge invariant information about the non-Abelian gauge potential $`A_i^a`$. Clearly $`A_i^a`$ ( or $`B_i^a`$) have nine degrees of freedom at each $`x`$, of which three are gauge degrees. The six gauge invariant degrees can be now described by the three fields $`\lambda ^A(x)`$ and the $`3\times 3`$ orthogonal matrix $`(\zeta (x))_{iA}=\zeta _i^A(x)`$ (this matrix has three degrees of freedom, e.g.,the Euler angles).

Instead of using the eigenvectors of $`S_{ij}`$ which is quadratic in non-Abelian magnetic field, we may construct the frame $`\zeta _i^A`$ as follows. The $`3\times 3`$ matrix $`(B)_{ia}=B_i^a`$ can be made symmetric at each $`x`$ by an appropriate local gauge transformation. This is because any real matrix can be expressed as $`B_i^a=(𝒮O)_{ia}`$, where $`𝒮`$ is a real symmetric matrix ( not to be confused with $`S_{ij}`$) and $`O`$ is an orthogonal matrix. Here, $`O`$ can be removed by the local gauge transformation $`B_i^aO_{ab}B_i^b`$. In this special gauge, $`S_{ij}=(B^2)_{ij}`$, and so $`\zeta `$’s are the eigenfunctions of $`B_i^a`$.

Yet another way of constructing the frames $`\zeta _i^A`$ is as follows. By an appropriate local gauge transformation, we may make the three columns of the matrix $`B_i^a`$ mutually orthogonal (but not normalised). After normalisation, these columns give the frames $`\zeta _i^A`$. The reason is that any $`B_i^a=(O_1^T\mathrm{\Lambda }O_2)_{ia}`$, where $`O_1`$ and $`O_2`$ are orthogonal matrices and $`\mathrm{\Lambda }`$ is a diagonal matrix. By gauging away $`O_2`$, we get $`B_i^a=(O_1^T\mathrm{\Lambda })_{ia}`$ (which has mutually orthogonal columns). Substitution into (2.1) then shows that $`O_1SO_1^T`$ is diagonal, implying $`(O_1^T)_{iA}=\zeta _i^A`$. By normalizing the columns of $`O_1^T\mathrm{\Lambda }`$, one obtains precisely this matrix $`O_1^T`$.

For the subsequent analysis, we find it more useful to consider the symmetric tensor

$$S^{ab}(x)=B_i^a(x)B_i^b(x),$$
(2.4)
which is gauge covariant, instead of the gauge invariant tensor $`S_{ij}`$, and the normalised eigenfunctions $`\xi _a^A`$:

$`S^{ab}(x)\xi _b^A(x)=\lambda ^A(x)\xi _a^A(x),A=1,2,3.`$ (2.5)
It can readily checked that the eigenvalues are indeed the same for both the tensors, while the eigenfunctions are related: $`B_i^a\xi _a^A`$ is same as $`\zeta _i^A`$ up to a normalisation. (For Yang-Mills field configurations, generically the $`3\times 3`$ matrix $`B_i^a(x)`$ is invertible .)

For each of $`A=1,2`$ and $`3`$, $`\xi _a^A`$ which is constructed from the non-Abelian gauge field, provides an isotriplet scalar, like the (normalised) Higgs field of the ’t Hooft-Polyakov monopole. We will use these Higgs like fields to characterise the topological aspects of the non-Abelian gauge fields. We first illustrate this for ’t Hooft-Polyakov monopole for which $`S^{ab}`$ has the general form

$$S^{ab}=\alpha (r)\delta ^{ab}+\beta (r)x^ax^b$$
(2.6)
where $`\alpha `$ and $`\beta `$ are functions of only the radial distance $`r`$. One of the eigenvectors is the radial vector, $`\xi _a^1=x^a/r`$. The other two can be chosen to be any linearly independent combination of the basis vectors $`\widehat{\theta }`$ and $`\widehat{\varphi }`$ of the spherical coordinate system, and these two are degenerate eigenfunctions of $`S^{ab}`$. This double degeneracy is a consequence of the spherical symmetry of the ’t Hooft-Polyakov monopole solution.

It is important to note that the singularities in the eigenvector fields appear only at points where the eigenvalues become degenerate (because only at those points, the direction of an eigenvector can be indeterminate) . For example, in the case of ’t Hooft-Polyakov monopole, the eigenvalues are triply degenerate at the origin. Such a property is necessary because the entries of the matrix $`B_i^a`$ or $`S^{ab}`$ are themselves not singular at the origin. This provides a way to define centres of the monopoles (and other topological objects) for an arbitrary Yang-Mills field configuration.

## 3 Abelian vector potential for Poincaré - Hopf current

The eigenvector $`\xi _a^1`$ has unit topological charge at the origin. We construct the Poincaré -Hopf current for each of the three vectors $`\xi _a^A`$:

$$k_i^A=\frac{1}{2}ϵ_{ijk}ϵ^{abc}\xi _a^A_j\xi _b^A_k\xi _c^A,$$
(3.1)
where there is no summation over $`A`$. Since $`_ik_i^A=0`$ (except perhaps for Dirac delta function contribution due to the singularities of $`\xi _a^A(x)`$) we can express $`k_i^A`$ as a curl of a vector potential. We now obtain a formal expression for this vector potential. Regarding the orthogonal matrix $`(\xi )_{aA}=\xi _a^A`$ as a local gauge transformation, we get the corresponding pure gauge potential as

$$\omega _i^A=\frac{1}{2}ϵ^{ABC}\xi _a^B_i\xi _a^C.$$
(3.2)
Using this $`\omega _i^A`$, we re-express $`k_i^A`$ in terms of $`\omega _i^A`$ as

$`k_i^A`$ $`=`$ $`{\displaystyle \frac{1}{2}}ϵ_{ijk}ϵ^{ABC}\xi _b^B\xi _c^C_j\xi _b^A_k\xi _c^A(\mathrm{no}\mathrm{summation}\mathrm{over}\mathrm{A})`$ (3.3)
$`=`$ $`{\displaystyle \frac{1}{2}}ϵ_{ijk}ϵ^{ABC}\omega _j^B\omega _k^C,`$
where we have used the fact $`det\xi _{aA}=1`$ in the first step and $`ϵ^{ABC}ϵ^{ABD}ϵ^{ACE}=ϵ^{ADE}`$ (no sum over $`A`$) in the second. Since $`\omega _i^A`$ is a pure gauge, the corresponding non-Abelian magnetic field vanishes, i.e.,

$$ϵ_{ijk}\left(_j\omega _k^A\frac{1}{2}ϵ^{ABC}\omega _j^B\omega _k^C\right)=0.$$
(3.4)
This allows us to write $`k_i^A`$ as a curl:

$$k_i^A=ϵ_{ijk}_j\omega _k^A.$$
(3.5)
When monopole and other topological objects are present, some $`\xi _a^A`$ have singularities at the centres. Then, in general, $`_ik_i^A`$ will have Dirac delta function singularities. For such a situation (3.5) is to be modified exactly in the same manner as Dirac’s construction of the vector potential of a monopole:

$$k_i^A=ϵ_{ijk}_j\omega _k^A\mathrm{Dirac}\mathrm{string}\mathrm{contributions}.$$
(3.6)
In this case, $`\omega _i^A`$ is not strictly a pure gauge, and (3.4) gets modified to

$`ϵ_{ijk}\left(_j\omega _k^A{\displaystyle \frac{1}{2}}ϵ^{ABC}\omega _j^B\omega _k^C\right)=\mathrm{Dirac}\mathrm{string}\mathrm{contributions}.`$ (3.7)
By this procedure, we have succeeded in describing the topological objects of the non-Abelian gauge fields in an Abelian fashion. The topological features are contained in the (ordinary) curl of a vector potential ($`\omega _i^A`$) without requiring the non-linear terms. We will now illustrate these features in the case of ’t Hooft-Polyakov monopole.

The Poincaré-Hopf currents $`k_i^A`$ for the ’t Hooft-Polyakov monopole are as follows. We have already taken $`\xi _a^1=\widehat{x}^a`$. Let us choose $`\xi _a^2=\widehat{\theta }^a`$ and $`\xi _a^3=\widehat{\varphi }^a`$. On going over to spherical polar coordinates, (3.1) becomes

$$k_i^A=\widehat{x}_i\frac{1}{r^2\mathrm{sin}\theta }ϵ^{abc}\xi _a^A\frac{\xi _b^A}{\theta }\frac{\xi _c^A}{\varphi },$$
(3.8)
from which, for the ’t Hooft-Polyakov monopole, we get

$`k_i^1`$ $`=`$ $`\widehat{x}_i{\displaystyle \frac{1}{r^2}},`$
$`k_i^2`$ $`=`$ $`\widehat{x}_i{\displaystyle \frac{\mathrm{cot}\theta }{r^2}},`$
$`k_i^3`$ $`=`$ $`0.`$ (3.9)
Here we note that $`k_i^1`$ is precisely the magnetic field of a Dirac monopole. The flux over any surface enclosing the origin is then given by

$$𝑑S^ik_i^1=4\pi .$$
(3.10)
Note that the magnetic current corresponding to $`A=2`$, viz. $`k_i^2`$ is also non-zero. However, the corresponding magnetic charge is zero, i.e.,

$$𝑑S^ik_i^2=0.$$

It corresponds to a radial flux from the region $`z<0`$ to the region $`z>0`$.

Using (3.2), we find the vector potentials $`\omega _i^A`$ for the ’t Hooft-Polyakov monopole are

$`\omega _i^1`$ $`=`$ $`\widehat{\varphi }_i{\displaystyle \frac{\mathrm{cot}\theta }{r}},`$ (3.11)
$`\omega _i^2=\widehat{\varphi }_i{\displaystyle \frac{1}{r}},`$ $`\omega _i^3=\widehat{\theta }_i{\displaystyle \frac{1}{r}}.`$ (3.12)
The potential $`\omega _i^1`$ is to be compared with (appropriately scaled, viz. $`AeA`$) Dirac potential for a monopole

$$A_i(x)=\widehat{\varphi }_i\frac{eM}{4\pi r}\frac{(1\mathrm{cos}\theta )}{\mathrm{sin}\theta },$$
(3.13)
where $`e`$ is the electric charge and $`M`$ is the magnetic charge. This has the Dirac string along the negative $`z`$axis. Consider the average of the Dirac potentials with string along the positive $`z`$axis and positive $`z`$axis (obtained from (3.13) by changing $`\theta \pi +\theta `$). This gives the magnetic field of a monopole of Schwinger charge $`M=4\pi /e`$ exactly same as the $`\omega _i^1`$ in (3.11).

It can be explicitly checked that, on ignoring the Dirac string contribution, $`ϵ_{ijk}_j\omega _k^A`$ gives precisely the same Poincaré -Hopf current $`k_i^A`$, and the same winding numbers. Thus, the vector potential for $`A=2`$ gives magnetic flux without monopole, while the vector potential for $`A=3`$ does not give magnetic flux. Their relevance is elucidated later.

## 4 ‘Abelianisation’ of Yang-Mills potential

Consider a gauge transformation using the orthogonal matrix $`(\xi )_{aA}=\xi _a^A`$. The transformed potentials are

$`a_i^A`$ $`=`$ $`\xi _a^AA_i^a+{\displaystyle \frac{1}{2}}ϵ^{ABC}\xi _a^B_i\xi _a^C`$ (4.1)
$`=`$ $`\stackrel{~}{A}_i^A+\omega _i^A.`$
Here $`\stackrel{~}{A}_i^A`$ is the Abelian vector potential of ’t Hooft now constructed using the three Higgs like fields $`\xi _a^A`$ ( compare $`a_i`$ given just after (1.5)). When monopoles are present, this gauge transformation is singular due to singularities of $`\xi _a^A`$ (see (3.7)). As an explicit example we consider the ’t Hooft-Polyakov monopole :

$`A_i^a=ϵ_{aij}\widehat{x}^j{\displaystyle \frac{1K(r)}{r}},`$ (4.2)
where $`K(r)0`$ as $`r\mathrm{}`$ and $`K(r)=1+O(r^2)`$ as $`r0`$. So we get

$`\stackrel{~}{A}_i^1`$ $`=`$ $`0,`$
$`\stackrel{~}{A}_i^2`$ $`=`$ $`\widehat{\varphi }_i{\displaystyle \frac{1K(r)}{r}},`$
$`\stackrel{~}{A}_i^3`$ $`=`$ $`\widehat{\theta }_i{\displaystyle \frac{1K(r)}{r}}.`$ (4.3)
Making use of (3.11) and (3.12), we then obtain

$`a_i^1`$ $`=`$ $`\widehat{\varphi }_i{\displaystyle \frac{\mathrm{cot}\theta }{r}},`$
$`a_i^2`$ $`=`$ $`\widehat{\varphi }_i{\displaystyle \frac{K(r)}{r}},`$
$`a_i^3`$ $`=`$ $`\widehat{\theta }_i{\displaystyle \frac{K(r)}{r}}.`$ (4.4)
For $`A=1`$ we recover the Dirac potential of a point monopole ($`a_i^2`$ and $`a_i^3`$ vanish asymptotically) while the orthogonal transformation provided by $`\xi _a^A`$ rotates $`\widehat{x}^a`$ into $`1`$direction. This is similar to the singular gauge transformation rotating the Higgs field $`\varphi ^a`$ to the $`3`$direction in Ref. . However, we obtained this transformation using only the gauge potential.

The relevance of $`a_i^2`$ and $`a_i^3`$ is the following. In an Abelian theory, the energy of the Dirac monopole would diverge due to the singularity of $`a_i^1`$ at the origin. Now however $`a_i^2`$ and $`a_i^3`$ also diverge in a specific way to ensure that the nonlinear terms $`ϵ_{ijk}a{}_{j}{}^{2}a_k^3`$ in $`B_i^1`$ cancel the singular contribution of $`a_i^1`$.

The three new potentials $`a_i^A`$, when regarded as three Abelian vector potentials, carry all the information of the non-Abelian topology. For $`A=1`$ we have a Dirac monopole charge, while the $`A=2,3`$ cases have none.

Note that $`a_i^A=\xi _a^A(A_i^a\stackrel{~}{\omega }_i^a)`$ where $`\stackrel{~}{\omega }_i^a=\frac{1}{2}ϵ_{abc}\xi _b^B_i\xi _c^B`$. Both $`A_a^i`$ and $`\stackrel{~}{\omega }_i^a`$ transform inhomogeneously as gauge potentials under local gauge transformation. Therefore $`A_i^a\stackrel{~}{\omega }_i^a`$ transforms homogeneously as a triplet, and its scalar product with $`\xi _a^A`$ is invariant. Thus $`a_i^A`$ are gauge invariant under the non-Abelian gauge transformation acting on the subscript $`a`$ in (4.1). The superscript $`A`$ provides gauge invariant directions as obtained from the eigenfunctions of $`S_{ij}`$. Instead of the non-Abelian Wilson loop $`\mathrm{Tr}𝒫\mathrm{exp}(i𝑑x^iA_i)`$, we can consider three Abelian Wilson loops

$$W^A[C]=\mathrm{exp}(i_C𝑑x^ia_i^A).$$
(4.5)
These are gauge invariant (under the non-Abelian gauge transformation) and carry all topological information about the non-Abelian gauge fields.

## 5 Conclusion

In this letter, we have shown that the non-Abelian ($`SO(3)`$) gauge field configurations can be completely characterised by certain gauge invariant vector fields. The singularities of these vector fields describe the topological aspects of the gauge field configurations. Our procedure provides an Abelianisation of the non-Abelian gauge theory in two ways:

1. The topological (or monopole) charge is characterised by the curl of an Abelian vector potential.
2. The non-Abelian gauge field is transformed to three ‘gauge invariant’ vector potentials and they capture the topological aspects when treated as Abelian vector potentials.

Using this approach, we can obtain the most general topological field patterns of the Yang-Mills fields. For example, one finds that the generic configuration has half the ’t Hooft-Polyakov monopole charge. Also there are vortices of half-integral winding number. These aspects will be elaborated elsewhere .


text:
# Electronic and Optical Properties of ZnIn2Te4

## 1 Introduction

The ternary semiconducting compounds $`A^{II}B_2^{III}C_4^{VI}`$ have been widely investigated because of their potential applications in electro-optic, optoelectronic, and non-linear optical devices . Most of these compounds have the defect chalcopyrite or stanite structure . In an $`A^{II}B_2^{III}C_4^{VI}`$ defect chalcopyrite compound, A, B, and C atoms and the vacancy E, are distributed as follows ,: A site at (a/2,0.c/4), B at (0,0,c/2) and (0,a/2,c/4), C at $`(\alpha ,\overline{\beta },\gamma )`$, $`(\overline{\alpha },\beta ,\gamma )`$, $`(\beta ,\alpha ,\overline{\gamma })`$ and $`(\overline{\beta },\overline{\alpha },\overline{\gamma })`$ and E at (0,0,0). It’s lattice parameters are given by $`\alpha =\beta =a/4,\gamma =c/8`$ and c = 2a, as shown in the figure 1.

In this communication we shall investigate the electronic structure and optical properties of the defect chalcopyrite $`ZnIn_2Te_4`$ from a first principles approach. The chosen system is not only important for its application in technology, but is also important for the study of the effect of defect or impurity on various properties of materials. There is also growing interest in the study of defect and nano structures . One of the experimental method for the preparation of nano-structures is to fill in the structural voids in a “host” compound with atoms of a given substance. These structures could either be local void clusters or even tubulary voids. The characteristics dimensions. The host compound helps to form a matrix in which these nano structures stabilize. In a subsequent communication, we shall extend the present work to include nano structures in host materials.

Recently Ozaki et al have carried out a detailed experimental and theoretical study of optical properties of amorphous and crystalline $`ZnIn_2Te_4`$. There are few other experimental measurement \-  on the compound also but there has been no first principles calculation for the electronic structure and optical properties of this material.

The band structure calculations by empirical parameterized tight-binding methods has been carried out for $`ZnIn_2Te_4`$ by Meloni et al and Ozaki et al. These calculations required fitted parameters. The actual crystal structures also seem to have been simplified. Meloni et alhave assumed a pseudocubic structure (space group = $`V_d`$), rather than the actual chalcopyrite type structure. Ozaki et alhave taken a defect chalcopyrite structure. However, the space group $`S_4^2`$, which they assumed, does not reflect the correct symmetry of this structure. This is the usual chalcopyrite structure but with vacancies at the sites as shown in the figure 1. Because of the vacancies, this structure does not have the full space group $`S_4^2`$. Rather, we can assign this structure the $`I\overline{4}`$ symmetry. The positions of Te’s are zinc-blende type, i.e. two inter-penetrating fcc lattices shifted one-fourth of the way along a body diagonal. The values of the lattice parameters $`a`$ and $`c`$are taken from experiment to be 6.11$`\AA `$ and 12.22$`\AA `$ respectively as reported by Hahn and Ozaki . The positions of the atoms within the unit cell is shown in table 1.

## 2 Results and Discussion

### 2.1 Electronic Structure Calculations

To start with, for our electronic structure calculations we have used the well established tight-binding linearized muffin-tin orbitals method (TB-LMTO), discussed in detail elsewhere . Electron correlations are taken within local density approximation of density functional theory .

The TB-LMTO energy bands in several high symmetry directions in reciprocal space is shown in figure 2. Let us examine this in some detail. The basis of the TB-LMTO starts from the minimal set of muffin-tin orbitals of a KKR formalism and then linearizes it by expanding around a ‘nodal’ energy point $`E_\nu \mathrm{}^\alpha `$. The wave-function is then expanded in this basis :

$$\mathrm{\Phi }_{j𝐤}(𝐫)=\underset{L}{}\underset{\alpha }{}c_{L\alpha }^{j𝐤}\left[\varphi _{\nu L}^\alpha (𝐫)+\underset{L^{}}{}\underset{\alpha ^{}}{}h_{LL^{}}^{\alpha \alpha ^{}}(𝐤)\dot{\varphi }_{\nu L^{}}^\alpha ^{}(𝐫)\right]$$

and,

$`\varphi _{\nu L}^\alpha (𝐫)`$ $`=`$ $`ı^{\mathrm{}}Y_L(\widehat{r})\varphi _{\mathrm{}}^\alpha (r,E_\nu \mathrm{}^\alpha )`$
$`\dot{\varphi }_{\nu L}^\alpha (𝐫)`$ $`=`$ $`\text{}ı^{\mathrm{}}Y_L(\widehat{r}){\displaystyle \frac{\varphi _{\mathrm{}}^\alpha (r,E_\nu \mathrm{}^\alpha )}{E}}`$
$`h_{LL^{}}^{\alpha \alpha ^{}}(𝐤)`$ $`=`$ $`(C_L^\alpha E_\nu \mathrm{}^\alpha )\delta _{LL^{}}\delta _{\alpha \alpha ^{}}+\sqrt{\mathrm{\Delta }_L^\alpha }S_{LL^{}}^{\alpha \alpha ^{}}(𝐤)\sqrt{\mathrm{\Delta }_L^{}^\alpha ^{}}`$
$`C_L^\alpha `$ and $`\mathrm{\Delta }_L^\alpha `$ are TB-LMTO potential parameters and $`S_{LL^{}}^{\alpha \alpha ^{}}(𝐤)`$ is the structure matrix.

First note that for the calculation of the optical properties of the solid we need to span a large energy range, from the occupied valence to the unoccupied conduction states. For ZnInTe this spans a range from -15 eV to 10 eV. The “nodal” energies cluster below -5 eV in the valence band. Obviously, the conduction part of the band is not accurately reproduced. The third generation NMTO expands the wavefunction in term of a basis which is expanded as a Lagrange interpolation around a discrete set of nodal energies $`\{ϵ_n\}`$ :

$$\mathrm{\Phi }_{j𝐤}(𝐫)=\underset{L}{}\underset{\alpha }{}c_{L\alpha }^{j𝐤}\left[\text{}\underset{n=0}{\overset{N}{}}\varphi _{nL}^\alpha (𝐫)_{n,LL^{}}^{(N)}(𝐤)\right]$$
(1)
The $`_{nRL,R^{}L^{}}^{(N)}`$ are Lagrange matrices which are such that the energy dependent partial wave basis $`\varphi _L^\alpha (𝐫,E)`$ takes the values $`\varphi _{nL}^\alpha (𝐫)`$ at the nodal energies. Unlike the LMTO, the nodal energies are independent of the indeces $`L\alpha `$. By choosing the nodal energies across the energy range of interest we can accurately reproduce the bands in that range. This was shown for GaAs in the range -15 eV to 20 eV by Andersen and Saha-Dasgupta .

The figure 3 shows the energy bands obtained from the NMTO using three nodal energies spread across the energy range of interest. In comparison with the figure 2, we note that the largest change occurs in the conduction band, away from the TB-LMTO nodal energies bunched below -5 eV. We have used the von Barth-Hedin exchange  with 512 k-points in the irreducible part of the Brillouin zone.

The calculated density of states within TB-LMTO and NMTO are shown in the figure 4. It is evident from these two figures that there is significant difference between these two only in the conduction band. From the band structure comparison, this was also evident for the reasons discussed earlier. These densities agree quite well with the experimental XPS measurements of Ozaki et al and also with their parametrized tight-binding calculations. These results are shown in the figure 5. It must be noted here that since these calculations are based on the LDA, we do obtain a lower band gap. In this case the NMTO estimate of the band gap is around 1.3 eV, while the XPS data indicate a gap of around 2 eV. Nor can we have much confidence about the conduction bands. This problem can be tackled more accurately, for example, through by quasi-particle band structure within a GW type approximation . These NMTO based calculations are a much better starting point of GW self-consistency iterations than the first or second generation LMTOs (see comments in )

The TB-LMTO band structure gives us insight into the various structures in the density of states. At the lowest energies around -14 eV we have the states arising out of the Te-$`s`$ electrons. The sharp peak at -10 eV is due to the very narrow Zn-$`d`$ bands. The next structures around -8 eV arise from the In-$`s`$ and Zn-$`s`$ electrons. The predominantly covalently bonded Te $`sp`$ states gives rise to bonding and anti-bonding bands around -5 eV and 5 eV respectively. The band gap lies between these bands.

### 2.2 Optical Properties:

In recent years a number of methods have been proposed for calculating optical properties within the framework of the LMTO  for both metals  and semi-conductors . Upenski et al proposed a method for the accurate calculation of the optical matrix elements based on the continuity equation for the charge -density operator. They were able to calculate accurate optical matrix elements by including the combined correction term to compensate for inaccuracies in the wavefunction due to the basis set in LMTO theory being finite. This method and corrections were subsequently applied by other authors  to calculate accurate optical spectra of Ge, GaAs, InSb and CdTe.

In all the above calculations however, the gradient operator has been employed for the determination of the optical matrix. There is an alternative method developed by Hobbs et al which avoids the determination of gradient operator. Their method allows for the inclusion of non-local potentials in the Hamiltonian. In their method they employed Green’s second identity and the commutation relation between the position and Hamiltonian operators. They finally wrote the momentum matrices in terms of Gaunt coefficients  and potential parameters which are defined within the LMTO method . The mathematics has been described in detail both by Hobbs et al and by Saha et al(). We shall indicate here the minor changes required for the calculation of the transition matrix element within the NMTO.

The expression for the imaginary part of the dielectric response remains the same, as derived from the Kubo formula :

$$ϵ_2^\gamma (\omega )=\frac{8\pi ^2e^2}{2m^^2\mathrm{\Omega }}\frac{1}{\omega ^2}\underset{i}{}\underset{f}{}|\psi _f|\widehat{e}_\gamma \widehat{p}|\psi _i|^2F_i(1F_f)\delta (E_fE_i\mathrm{}\omega )$$
(2)
where, $`m^{}`$ is the effective mass of the electron,$`\mathrm{\Omega }`$ is the volume of the sample, i and f refer to the initial and final states respectively, $`\gamma `$ refers to the direction of polarization of the incoming photon, $`\widehat{p}`$ is the momentum of the electron and $`F_{i,f}`$ is the occupation probability of the initial and final states respectively. For semiconductors, i lies in the valence band and f in the conduction band and at $`0^0K`$ we have $`F_i=1`$ and $`F_f=0`$.

We can obtain the real part of the dielectric function $`ϵ_1(\omega )`$ from a Kramers-Krönig relationship.

$$ϵ_1(\omega )=1+\frac{2}{\pi }_0^{\mathrm{}}\frac{(\omega ^{}\omega )ϵ_2(\omega ^{})}{\omega ^^2\omega ^2}𝑑\omega ^{}$$
(3)
The transition probability which involves momentum matrix elements can be evaluated using a gauge independent formalism and commutation relation

$`𝐏=m_e{\displaystyle \frac{d𝐫}{dt}}=`$ $`{\displaystyle \frac{m_e}{ı\mathrm{}}}[\text{}𝐫,H]`$
Thus calculation of momentum matrix elements means calculation of the following integrals:

$$\varphi _{nL^{}}^\alpha (𝐫)^{}𝐫H\varphi _{nL}^\alpha (𝐫)d^3𝐫\&\varphi _{nL^{}}^\alpha (𝐫)^{}H𝐫\varphi _{nL}^\alpha (𝐫)d^3𝐫$$

By noting the relations:

$$\text{}H\varphi _{nL}^\alpha (𝐫)=ϵ_n^\alpha \varphi _{nL}^\alpha (𝐫)$$

and using Green’s second identity we may write the integrals as:

$$\varphi _{nL^{}}^\alpha (𝐫)^{}𝐫H\varphi _{nL}^\alpha (𝐫)d^3𝐫=ı^{\mathrm{}\mathrm{}^{}}ϵ_n^\alpha 𝚪_{LL^{}}_0^{s_\alpha }\varphi _n\mathrm{}^{}^\alpha (r)\varphi _n\mathrm{}^\alpha (r)r^3𝑑r$$

$`{\displaystyle }\varphi _{nL^{}}^\alpha (𝐫)^{}H𝐫\varphi _{nL}^\alpha (𝐫)d^3𝐫=ı^{\mathrm{}\mathrm{}^{}}𝚪_{LL^{}}\{ϵ_n^\alpha {\displaystyle _0^{s_\alpha }}\varphi _n\mathrm{}^{}^\alpha (r)\varphi _n\mathrm{}^\alpha (r)r^3dr\mathrm{}`$
$`\text{}\mathrm{}+(\mathrm{}^2/2m_e)s_\alpha ^2\varphi _n\mathrm{}^\alpha (s_\alpha )\varphi _n\mathrm{}^{}^\alpha (s_\alpha )(D_n\mathrm{}^{}^\alpha D_n\mathrm{}^\alpha 1)\}`$
where, $`s_\alpha `$ is the atomic sphere radius of the $`\alpha `$-th atom in the unit cell and $`𝚪_{LL^{}}`$ is a combination of Gaunt coefficients  :

$$𝚪_{LL^{}}=\sqrt{(2\pi /3)}\left[\left(G_{\mathrm{}^{},1,\mathrm{}}^{m^{},1,m}G_{\mathrm{}^{},1,\mathrm{}}^{m^{},1,m}\right)\widehat{𝐢}+ı\left(G_{\mathrm{}^{},1,\mathrm{}}^{m^{},1,m}+G_{\mathrm{}^{},1,\mathrm{}}^{m^{},1,m}\right)\widehat{𝐣}+\sqrt{2}G_{\mathrm{}^{},1,\mathrm{}}^{m^{},0,m}\widehat{𝐤}\right]$$

$`D_n\mathrm{}^\alpha `$ is the logarithmic derivative of $`\varphi _{nu\mathrm{}}^\alpha (r)`$ at $`r=s_\alpha `$

The lattice for $`ZnIn_2Te_4`$ does not have cubic symmetry. If we take the $`c`$-axis to be the z-axis, it is clear that the three optical responses $`ϵ_x`$, $`ϵ_y`$ and $`ϵ_z`$ are not the same. In the top part of figure 6, we show the variation of the real and imaginary parts of $`ϵ_{}`$ = $`ϵ_z`$ and $`ϵ_{}`$ = $`ϵ_x+ϵ_y`$ with the incident photon energy

We first note that since our LDA-based calculations give a smaller band gap that experiment, we have applied the scissors operator, which involves a rigid shift of the conduction band with respect to the valence band, so that the band gap matches. This is frequently used by LDA practitioners, but cannot be fully justified. The correct procedure would be to carry out a full GW calculation which gives rise to an energy dependent self-energy, which shifts the bands unequally at different energies, resulting in a distortion of the shape of the densities of states as well. Given this, the agreement of the theoretical calculations with the experimental results of Ozaki et al available up to 10 eV photon energies, is not bad. The experiment does not align the crystal axis with the polarization of the electric field, so that we should compare the results the direction averaged response $`(ϵ_{}+ϵ_{})/3`$. The principal peak positions and heights are well reproduced.

We shall conclude with the remark on the two directions which we propose to take from here. The first point is to recognize that the NMTO calculations form a reasonable starting point of the more sophisticated many-body GW approaches. The second is related to the reason why we chose to study the defect chalcopyrite in the first place. We would like to fill the voids in the structure with various “impurities” and study the signal for these in the optical response. These will be the aim of our subsequent work in this area.

We would like to thank Prof. O.K. Andersen for kind permission to use the NMTO codes developed by his group. Financial help from the University of Warwick is also gratefully acknowledged.

## References