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# Off-Shell Duality in Born-Infeld Theory

## I INTRODUCTION

Duality plays a fundamental role in describing the same physical system using different variables. It provides a valuable tool to understand different aspects of the same theory. For instance, the five perturbative string theories are now known to be related to each other through a series of different dualities. Also, D-branes are known to be solitonic objects in string theory and as such they carry information about its non-perturbative sector. When string or M-theory is consistently truncated the resulting quantum field theory also presents some duality which is reminiscent from that of the larger theory. Some supersymmetric gauge theories inherit such dualities as, for instance, the $`𝒩=4`$ supersymmetric Yang-Mills theory. A similar situation occurs for D-branes whose low energy limit is described by a Born-Infeld theory. In particular, the D3-brane action of type IIB string theory is $`SL(2,)`$ self-dual and this symmetry is inherited by the four dimensional Born-Infeld theory . Usually the original theory and the dual one are distinct, but sometimes the dual theory coincides with the original one. We will concentrate on such theories in this paper.

In field theory duality is often realized as symmetries of the equations of motion. It is well known that the equations of motion, Bianchi identities and the energy-momentum tensor of Maxwell and Born-Infeld theories are invariant under $`SO(2)`$ rotations which mix the electric and magnetic fields . The action, however, is not invariant. The $`SO(2)`$ symmetry can be enlarged to $`SL(2,)`$ when a dilaton and an axion are added . This motivated the search for gauge theories whose equations of motion are duality invariant.

As stated before, duality is found as symmetries of the classical equations of motion and energy-momentum tensor. However, it is desirable that such symmetries could be implemented at the quantum level as symmetries of the action and partition function. In this way the symmetries will hold in any situation and not only for on-shell quantities. This is relevant, for instance, in the derivation of Ward identities among the off-shell Green’s functions. Off-shell symmetries must be implemented in the basic field variables (and not in the field strengths for gauge theories) either in the Lagrangian or Hamiltonian formalism. When varying the action the resulting boundary term must be local in time, giving rise to a Noether current associated to the invariance. However, the boundary term can be non-local in space provided that it has a sufficient falloff at spatial infinity. This allows the variations of the basic field variables to be non-local in space. These ideas were first explored in  where the $`SO(2)`$ symmetry of Maxwell equations were implemented at the action level in the Hamiltonian formalism in Coulomb gauge. The transformations of the vector potential and its canonical momentum are non-local in space

$$\delta A_i=\alpha ϵ_{ijk}\frac{^j}{^2}E^k,\delta E_i=\alpha ϵ_{ijk}^jA^k.$$
(1)
On-shell they give rise to the usual $`SO(2)`$ transformation between the electric and magnetic fields $`\delta E_i=\alpha B_i,\delta B_i=\alpha E_i`$. The corresponding Noether charge, which generates the rotation, is also non-local and has an expression involving Chern-Simons terms . The same holds for the Born-Infeld theory  and for gauge theories coupled to matter and gravity .

The transformations Eqs.(1) leave the action invariant only in the Coulomb gauge. This could be seen as a drawback since the symmetry manifests itself only in a particular gauge. Even so, it may be quite useful. A typical example is the Chern-Simons theory in Landau gauge. In this case there appears a vector supersymmetry  which can be extended to the exceptional algebra $`D(2,\alpha )`$ . This symmetry is essential to show the renormalizability of the model.

We should point out that there is an alternative procedure to implement off-shell symmetries in the action with local transformation laws. Usually it breaks manifest Lorentz invariance and demands the introduction of more fields. For the Maxwell theory this requires a description in terms of two potentials giving rise to the Schwarz-Sen model  or, alternatively, an infinite number of them . Duality manifests itself as rotations between the potentials. It is possible to show that the duality symmetry of the Schwarz-Sen model is the local form of the non-local transformations Eqs.(1) . Although the Schwarz-Sen model is not manifestly Lorentz covariant this symmetry can be made manifest by the inclusion of auxiliary fields and some gauge symmetry through the PST formalism . A similar situation is found for the Born-Infeld theory . It should be remarked that this situation is not exclusive of duality symmetry. Even well known symmetries, like the BRST symmetry, can be cast into a non-local form at the expense of loosing manifest Lorentz invariance . In this work, however, we shall not follow this approach.

The $`SL(2,)`$ symmetry of the equations of motion found when a dilaton and an axion are added, manifests, at the quantum level, as an $`SL(2,)`$ duality of the partition function. This happens when the dilaton and the axion take their vacuum expectation value which are combined into a complex coupling constant $`\tau `$ with its real part being the theta term. Now the action and the partition function are functions of $`\tau `$ and duality manifests as modular transformations of the coupling constant***A function $`F(\tau )`$ is said to be a modular form of weight $`(u,v)`$ if, under a modular transformation $`\tau \stackrel{~}{\tau }`$, Eq.(17) below, it transforms as $`F(\stackrel{~}{\tau })=(c\tau +d)^u(c\stackrel{~}{\tau }+d)^vF(\tau )`$.. There are two basic ways to implement duality in gauge theories. In the first one a new gauge field is introduced in such a way that upon functional integration over the original field a dual theory is obtained . The second way treats duality as a canonical transformation of the original phase space variables . In this paper we will concentrate in this second approach since it can be connected with the classical symmetries of the equations of motion.

In Maxwell theory the Lagrangian partition function is found to be a modular form under $`SL(2,)`$ transformations of the coupling constant $`\tau `$ . The weights of the modular transformation are proportional to the Euler number and the signature of the space-time. At the Hamiltonian level, the partition function is modular invariant with modular weight equal to zero . In this case duality can be implemented as a canonical transformation on the reduced phase space. This means that Gauss law holds and we are on-shell. Also, the canonical transformation has essentially the form Eq.(1) and holds only in Coulomb gauge.

In this paper we will show how the non-local $`SO(2)`$ transformations Eqs.(1) can be extended to $`SL(2,)`$ transformations for the Maxwell and Born-Infeld theories with a theta term. We will also show that duality holds off-shell in the sense that Gauss law is not required. It holds also in any gauge, and not just in Coulomb gauge as originally proposed in . We will find that the generalization of Eqs.(1) to the $`SL(2,)`$ case is also non-local in space. To study duality at the quantum level we consider the phase space partition function and the Hamiltonian BRST formalism. Since the Born-Infeld theory is non-renormalizable we treat it as an effective field theory and its partition function should be considered in this context. We will show that the $`SL(2,)`$ transformations can be regarded as a canonical transformation and that the phase space partition function is modular invariant. We also find that in order to implement a linear $`SL(2,)`$ transformation for the Born-Infeld theory it is necessary to consider the longitudinal part of the fields as being complex.

## II $`SO(2)`$ Duality in Maxwell Theory

Maxwell theory with a theta term is described by the following action in Minkowski space with metric $`(+)`$

$$S=\frac{1}{8\pi }d^4x\left(\frac{4\pi }{g^2}F^{\mu \nu }F_{\mu \nu }+\frac{\theta }{2\pi }F^{\mu \nu }{}_{}{}^{}F_{\mu \nu }^{}\right),$$
(2)
where $`{}_{}{}^{}F_{}^{\mu \nu }=\frac{1}{2}ϵ^{\mu \nu \rho \sigma }F_{\rho \sigma }`$. The Hamiltonian formulation is obtained in a straightforward way. There is a primary constraint $`\mathrm{\Pi }^0=\frac{\delta L}{\delta \dot{A}_0}=0`$ and the secondary constraint receives no contribution from the theta term, giving rise to the usual Gauss law $`_i\mathrm{\Pi }^i=0`$. The Hamiltonian density is then

$$H_M=\frac{2\pi i}{\tau \overline{\tau }}\mathrm{\Pi }^i\mathrm{\Pi }_ii\frac{\tau +\overline{\tau }}{\tau \overline{\tau }}\mathrm{\Pi }^iB_i\frac{i}{2\pi }\frac{\tau \overline{\tau }}{\tau \overline{\tau }}B^iB_i,$$
(3)
where $`\mathrm{\Pi }^i=\frac{\delta L}{\delta \dot{A}_i}`$, the magnetic field is $`B_i=\frac{1}{2}ϵ_{ijk}F^{jk}`$ and the complex coupling constant is $`\tau =\frac{\theta }{2\pi }+\frac{4\pi i}{g^2}`$. The contribution from the theta term appears in the second and third terms of Eq.(3).

The BRST charge is the same as in pure Maxwell theory since the constraint structure was not modified

$$Q=d^3x\left(_i\mathrm{\Pi }^iC+𝒫_D\mathrm{\Pi }_0\right).$$
(4)
The ghosts obey the canonical Poisson brackets $`\{𝒫_C,C\}=\{𝒫_D,D\}=1`$ and the BRST transformations are

$`\delta A_i=_iC,\delta A_0=𝒫_D,\delta \mathrm{\Pi }_0=0,\delta \mathrm{\Pi }_i=0,`$ (5)
$`\delta C=0,\delta 𝒫_C=_i\mathrm{\Pi }^i,\delta D=\mathrm{\Pi }_0,\delta 𝒫_D=0.`$ (6)
The partition function is then

$$Z(\tau )=𝒟A_\mu 𝒟\mathrm{\Pi }_\nu 𝒟(\text{ghosts})e^{iS_M(\tau )},$$
(7)
where the Maxwell effective action is

$$S_M(\tau )=d^4x\left(\mathrm{\Pi }^\mu \dot{A}_\mu +\dot{C}𝒫_C+\dot{𝒫}_DDH_M\{Q,\mathrm{\Psi }\}\right),$$
(8)
and $`\mathrm{\Psi }`$ is the gauge fixing function.

As discussed before the Maxwell theory without a theta term and in Coulomb gauge has an $`SO(2)`$ duality symmetry acting on the potentials . To go to the Coulomb gauge we choose $`\mathrm{\Psi }=\frac{1}{ϵ}_iA^iD+A_0𝒫_C`$, perform the field transformation $`\mathrm{\Pi }_0ϵ\mathrm{\Pi }_0,DϵD`$, which has the Jacobian equal to one, and take the limit $`ϵ0`$. After integration over $`𝒫_C,𝒫_D`$, $`A_0`$ and $`\mathrm{\Pi }_0`$ the partition function Eq.(7) reduces to

$$Z(\tau )=𝒟A_i𝒟\mathrm{\Pi }_i𝒟C𝒟D\delta (_iA^i)\delta (_i\mathrm{\Pi }^i)\mathrm{exp}[id^4x(\mathrm{\Pi }^i\dot{A}_iH_M+D^2C)],$$
(9)
where $`^2=^i_i`$. For the pure Maxwell theory without a theta term the infinitesimal $`SO(2)`$ duality transformations which leave the partition function invariant areThese transformations differ from those of Eqs.(1) by $`2\pi `$ factors. That is due to different normalizations for the action.

$`\delta \mathrm{\Pi }_i`$ $`=`$ $`{\displaystyle \frac{\alpha }{2\pi }}B_i,\delta A_i=2\pi \alpha ϵ_{ijk}{\displaystyle \frac{^j}{^2}}\mathrm{\Pi }^k,`$ (10)
$`\delta C`$ $`=`$ $`\delta D=0.`$ (11)
On shell they reduce to the usual $`SO(2)`$ rotation between the electric and magnetic fields. They also commute with the BRST transformations. They are local in time but non-local in space. An important assumption which was implicitly taken is that the coupling constant $`g`$ is invariant under duality. In fact, in  $`g^2`$ was taken to be equal to 2.

It is easy to verify that with a theta term the partition function looses its invariance under duality. In fact, the Hamiltonian is no longer invariant. Besides that there are other annoying points. The first one is that when $`\theta =0`$ duality holds only in Coulomb gauge. A second point is that the coupling constant changes under duality  and if we wish to implement the symmetry on the potentials it should act also on the coupling constants. However this was not taken into account in . The third point regards the symmetry group. There is, in fact, an $`SL(2,)`$ symmetry and not just an $`SO(2)`$ symmetry when a theta term is present . This raises the question whether it would be possible to implement an $`SL(2,)`$ symmetry on the potentials as it was done for $`SO(2)`$ rotations.

## III $`SL(2,)`$ Duality in Maxwell Theory

In order to consider the $`SL(2,)`$ duality it proves to be convenient to split the vector fields $`A_i`$ and $`\mathrm{\Pi }_i`$ into their transversal $`A_i^T,\mathrm{\Pi }_i^T`$ and longitudinal parts $`A_i^L,\mathrm{\Pi }_i^L`$. We will also consider finite $`SL(2,)`$ transformations. We have found that the $`SL(2,)`$ transformations are given by

$`A_i^T`$ $`=a\stackrel{~}{A}_i^T+2\pi cϵ_{ijk}{\displaystyle \frac{^j}{^2}}\stackrel{~}{\mathrm{\Pi }}^{Tk},\mathrm{\Pi }_i^T=d\stackrel{~}{\mathrm{\Pi }}_i^T+{\displaystyle \frac{b}{2\pi }}\stackrel{~}{B}_i,`$ (12)
$`A_i^L`$ $`=|ac\stackrel{~}{\tau }|\stackrel{~}{A}_i^L,\mathrm{\Pi }_i^L={\displaystyle \frac{1}{|ac\stackrel{~}{\tau }|}}\stackrel{~}{\mathrm{\Pi }}_i^L,`$ (13)
$`A_0`$ $`=|ac\stackrel{~}{\tau }|\stackrel{~}{A}^0,\mathrm{\Pi }_0={\displaystyle \frac{1}{|ac\stackrel{~}{\tau }|}}\stackrel{~}{\mathrm{\Pi }}_0,`$ (14)
$`C`$ $`=|ac\stackrel{~}{\tau }|\stackrel{~}{C},𝒫_C={\displaystyle \frac{1}{|ac\stackrel{~}{\tau }|}}\stackrel{~}{𝒫}_C,`$ (15)
$`D`$ $`={\displaystyle \frac{1}{|ac\stackrel{~}{\tau }|}}\stackrel{~}{D},𝒫_D=|ac\stackrel{~}{\tau }|\stackrel{~}{𝒫}_D,`$ (16)
$$\stackrel{~}{\tau }=\frac{a\tau +b}{c\tau +d},$$
(17)
where $`a,b,c`$ and $`d`$ are integers satisfying $`adbc=1`$.If we consider just the classical theory the condition that $`a,b,c`$ and $`d`$ are integers can be relaxed and the duality group is then $`SL(2,)`$. Notice that the transversal (or physical) part of the vectors are transformed among themselves while the gauge dependent (or non-physical) parts, which include: $`A_0,A_i^L,\mathrm{\Pi }_0`$ and $`\mathrm{\Pi }_i^L`$ and the ghosts, transform into themselves. These transformations are local in time but non-local in space.

The Hamiltonian density Eq.(3) is not invariant under Eqs.(12,17). It transforms as

$`H_M=\stackrel{~}{H}_M`$ $``$ $`{\displaystyle \frac{2\pi i}{\stackrel{~}{\tau }\overline{\stackrel{~}{\tau }}}}{\displaystyle \frac{2(a|ac\stackrel{~}{\tau }|)c(\stackrel{~}{\tau }+\overline{\stackrel{~}{\tau }})}{|ac\stackrel{~}{\tau }|}}\stackrel{~}{\mathrm{\Pi }}^{Ti}\stackrel{~}{\mathrm{\Pi }}_i^L`$ (18)
$``$ $`{\displaystyle \frac{i}{\stackrel{~}{\tau }\overline{\stackrel{~}{\tau }}}}{\displaystyle \frac{(a|ac\stackrel{~}{\tau }|)(\stackrel{~}{\tau }+\overline{\stackrel{~}{\tau }})2c\stackrel{~}{\tau }\overline{\stackrel{~}{\tau }}}{|ac\stackrel{~}{\tau }|}}\stackrel{~}{\mathrm{\Pi }}^{Li}\stackrel{~}{B}_i,`$ (19)
and upon integration the extra terms give rise to surface contributions. The kinetic terms in the effective action Eq.(8) are also invariant up to surface terms. Hence, the Hamiltonian is modular invariant up to surface terms.

The gauge fixing term in Eq.(8) requires some care. It is easy to show that the BRST charge Eq.(4) is invariant under duality. Hence, it follows that $`\mathrm{\Psi }`$ must be modular invariant in order that the gauge fixing term in Eq.(8) remains modular invariant. Consider first the most general expression for $`\mathrm{\Psi }`$ which implements linear gauge choices. We write $`\mathrm{\Psi }`$ as

$$\mathrm{\Psi }=d^3x\left(\chi D+A_0𝒫_C\right),$$
(20)
with $`\chi `$ depending only on the gauge dependent pieces. If we require that $`\mathrm{\Psi }`$ be modular invariant under duality then $`\chi `$ must transform as $`\chi =|ac\stackrel{~}{\tau }|\stackrel{~}{\chi }`$. The most general expression for $`\chi `$ linear in the gauge dependent pieces and with the correct transformation property is

$$\chi =\alpha _iA^{Li}+\frac{\beta }{\tau \overline{\tau }}\mathrm{\Pi }_0+\gamma A_0+\frac{\delta }{\tau \overline{\tau }}^i\mathrm{\Pi }_i^L,$$
(21)
with $`\alpha ,\beta ,\gamma `$ and $`\delta `$ arbitrary numbers. Therefore any linear gauge is modular invariant. This includes, among others, the Coulomb gauge for which $`\chi =\frac{1}{ϵ}^iA_i^L`$ and covariant gauges for which $`\chi =\frac{\xi }{2}\frac{\mathrm{\Pi }_0}{\tau \overline{\tau }}+^iA_i^L`$. It is easy to generalize the above argument for nonlinear gauge choices. We have just to multiply the fields in $`\chi `$ by appropriate powers of $`\tau \overline{\tau }`$ so that the product transforms with a power of $`|ac\stackrel{~}{\tau }|`$. Hence any gauge choice can be made modular invariant.

We then conclude that the effective action is modular invariant for any gauge choice. The Jacobian of the transformations Eqs.(12) can be computed and it is found to be equal to one. Therefore, they can be regarded as a canonical transformation. Hence the path integral measure is also invariant. As a consequence, the partition function is modular invariant. It should be stressed that the partition function in the Lagrangian formalism is not modular invariant under duality, rather it transforms as a modular form . However, the phase space partition function is modular invariant .

Finally we must show that Eqs.(12) reduce to the familiar duality transformations of the classical equations of motion. They are given by

$`G_{\mu \nu }`$ $`=`$ $`a\stackrel{~}{G}_{\mu \nu }+{\displaystyle \frac{b}{2\pi }}{}_{}{}^{}\stackrel{~}{F}_{\mu \nu }^{},`$ (22)
$`F_{\mu \nu }`$ $`=`$ $`c{}_{}{}^{}\stackrel{~}{G}_{\mu \nu }^{}{\displaystyle \frac{d}{2\pi }}\stackrel{~}{F}_{\mu \nu },`$ (23)
where $`G_{\mu \nu }=2\frac{L}{F^{\mu \nu }}`$. Also, $`g^2`$ and $`\theta `$ are identified with the vacuum expectation values of the dilaton $`\varphi `$ and axion $`a`$, respectively, as

$$\frac{1}{g^2}=\frac{<e^\varphi >}{2},\frac{\theta }{4\pi ^2}=.$$
(24)
For the Maxwell theory with a theta term we have that

$$G_{\mu \nu }=\frac{1}{g^2}F_{\mu \nu }\frac{\theta }{8\pi ^2}{}_{}{}^{}F_{\mu \nu }^{},$$
(25)
and we can check that Eqs.(22) are indeed valid when Eqs.(12) are used on-shell, that is, when Gauss law holds. Also, the complex combination of the axion and dilaton $`aie^\varphi `$ transforms as $`\tau `$, as it should. Therefore, the duality transformations Eqs.(12) are the off-shell version of Eqs.(22).

At the classical level we can reduce Eqs.(12) to $`SO(2)`$ transformations by choosing $`a=d=\mathrm{cos}\alpha `$ and $`b=c=\mathrm{sin}\alpha `$. For infinitesimal transformations we find that

$`\delta A_i^T`$ $`=`$ $`2\pi \alpha ϵ_{ijk}{\displaystyle \frac{^j}{^2}}\mathrm{\Pi }^k,\delta A_i^L={\displaystyle \frac{1}{2}}\alpha (\tau +\overline{\tau })A_i^L,`$ (26)
$`\delta \mathrm{\Pi }_i^T`$ $`=`$ $`{\displaystyle \frac{\alpha }{2\pi }}B_i,\delta \mathrm{\Pi }_i^L={\displaystyle \frac{1}{2}}\alpha (\tau +\overline{\tau })\mathrm{\Pi }_i^L,`$ (27)
$`\delta A_0`$ $`=`$ $`{\displaystyle \frac{1}{2}}\alpha (\tau +\overline{\tau })A_0,\delta \mathrm{\Pi }_0={\displaystyle \frac{1}{2}}\alpha (\tau +\overline{\tau })\mathrm{\Pi }_0,`$ (28)
while the real and imaginary parts of $`\tau `$, respectively $`\tau _R`$ and $`\tau _I`$, transform as

$$\delta \tau _R=\alpha (1+\tau _R^2\tau _I^2),\delta \tau _I=2\alpha \tau _R\tau _I.$$
(29)
The transformations for the gauge dependent pieces are proportional to $`\theta `$ while the transversal parts have the usual non-local transformations. When $`\theta =0`$ the gauge dependent pieces are invariant and Eq.(29) fixes the imaginary part of $`\tau `$ as $`\frac{4\pi }{g^2}=1`$. Then the transversal parts have the usual transformations Eqs.(10).

## IV Born-Infeld Theory

It is well known that the Born-Infeld theory has an $`SO(2)`$ symmetry in its classical equations of motion which can be extended to $`SL(2,)`$ if an axion and a dilaton are added . If we consider just the axion and dilaton vacuum expectation values we get a Born-Infeld theory with a theta term. With the identifications made in Eqs.(24) its action is

$$S=d^4x\left(1\frac{\theta }{16\pi ^2}F^{\mu \nu }{}_{}{}^{}F_{\mu \nu }^{}\sqrt{1+\frac{1}{g^2}F^{\mu \nu }F_{\mu \nu }\frac{1}{4g^4}(F^{\mu \nu }{}_{}{}^{}F_{\mu \nu }^{})^2}\right).$$
(30)
In the weak field limit it reduces to Maxwell theory with a theta term Eq.(2). There is also a dimensionful constant in the action which was set equal to one. In order to handle the square root in the action we introduce an auxiliary field $`V`$

$$S=d^4x\left[1\frac{\theta }{16\pi ^2}F^{\mu \nu }{}_{}{}^{}F_{\mu \nu }^{}\frac{V}{2}\left(1+\frac{1}{g^2}F^{\mu \nu }F_{\mu \nu }\frac{1}{4g^4}(F^{\mu \nu }{}_{}{}^{}F_{\mu \nu }^{})^2\right)\frac{1}{2V}\right].$$
(31)
The Hamiltonian formulation is straightforward and follows closely that of . Since we have introduced an auxiliary field $`V`$ there are two primary constraints $`\mathrm{\Pi }_0=0`$ and $`p=\frac{L}{\dot{V}}=0`$. From the first constraint we get as secondary constraint the Gauss law. From the second constraint we get an algebraic equation for $`V`$ which can be solved so that $`V`$ is eliminated. We then find the Hamiltonian density

$$H_{BI}=\sqrt{1+2H_M(\mathrm{\Pi }^iB_i)^2+B^iB_i\mathrm{\Pi }^j\mathrm{\Pi }_j}1.$$
(32)
Clearly the Hamiltonian is not modular invariant under Eqs.(12,17). The Maxwell Hamiltonian is not invariant and since the duality transformations are linear the extra terms in Eq.(18) can not be canceled against those coming from $`(\mathrm{\Pi }B)^2B^2\mathrm{\Pi }^2`$ term in the square root in Eq.(32). Either non-linear terms must be introduced in Eqs.(12) or something else must be modified.

It must be noted that both the Maxwell and the Born-Infeld Hamiltonian densities can be rewritten in terms of a complex vector field

$$P_i=\mathrm{\Pi }_i+\frac{\tau }{2\pi }B_i.$$
(33)
We find that

$$H_M=\frac{2\pi i}{\tau \overline{\tau }}P^i\overline{P}_i,$$
(34)
and

$$H_{BI}=\sqrt{1\frac{4\pi i}{\tau \overline{\tau }}P^i\overline{P}_i\frac{4\pi ^2}{(\tau \overline{\tau })^2}(P\times \overline{P})^2}1,$$
(35)
where the overline denotes complex conjugation. The vector $`P_i`$ transforms under duality as

$$P_i=\frac{1}{ac\stackrel{~}{\tau }}\left(\stackrel{~}{\mathrm{\Pi }}_i^T+\frac{ac\stackrel{~}{\tau }}{|ac\stackrel{~}{\tau }|}\stackrel{~}{\mathrm{\Pi }}_i^L+\frac{\stackrel{~}{\tau }}{2\pi }\stackrel{~}{B}_i\right),$$
(36)
while

$$\frac{1}{\tau \overline{\tau }}=\frac{|ac\stackrel{~}{\tau }|^2}{\stackrel{~}{\tau }\overline{\stackrel{~}{\tau }}}.$$
(37)
This explains why the Maxwell Hamiltonian is not invariant. The longitudinal and transversal parts of $`\stackrel{~}{\mathrm{\Pi }}_i`$ do not combine themselves back into $`\stackrel{~}{\mathrm{\Pi }}_i`$ so that $`P_i`$ is not a modular form. If instead of $`|ac\stackrel{~}{\tau }|`$ in the denominator of the $`\stackrel{~}{\mathrm{\Pi }}_i^L`$ term in Eq.(36) we had just $`ac\stackrel{~}{\tau }`$ we could recover $`\stackrel{~}{P}_i`$. But taking out the modulus in the transformations Eqs.(12) is not consistent because all fields are real. On the other side if we could change only the transformation for $`\mathrm{\Pi }_i^L`$ that would do the job. It is then necessary that $`\mathrm{\Pi }_i^L`$ possess an imaginary part. For consistency $`A_0,\mathrm{\Pi }_0,A_i^L`$ and the ghosts must have an imaginary part as well.

So we start with the non-physical sector $`A_0,\mathrm{\Pi }_0,A_i^L,\mathrm{\Pi }_i^L`$ and the ghosts all described by complex fields. Since the number of ghosts has also doubled the number of physical degrees of freedom is still the same. The vectors $`A_i`$ and $`\mathrm{\Pi }_i`$ are now complex with their transversal part taken to be real while their longitudinal parts are taken to be complex. The effective action is now

$$S_{BI}=d^4x\left(\frac{1}{2}\overline{\mathrm{\Pi }}^\mu \dot{A}_\mu +\frac{1}{2}\mathrm{\Pi }^\mu \dot{\overline{A}}_\mu +\frac{1}{2}\dot{C}\overline{𝒫}_C+\frac{1}{2}\dot{\overline{C}}𝒫_C+\frac{1}{2}\dot{𝒫}_D\overline{D}+\frac{1}{2}\dot{\overline{𝒫}}_DDH_{BI}\{Q,\mathrm{\Psi }\}\right),$$
(38)
The Hamiltonian density has the same form as in Eq.(35) with $`P_i`$ defined by Eq.(33) but with complex fields instead of real fields. The integrand in the square root in Eq.(35) is real.

The BRST charge is now

$$Q=\frac{1}{2}d^3x\left(_i\mathrm{\Pi }^i\overline{C}+_i\overline{\mathrm{\Pi }}^iC+\overline{𝒫}_D\mathrm{\Pi }_0+𝒫_D\overline{\mathrm{\Pi }}_0\right),$$
(39)
so that $`Q`$ is real. The BRST transformations are modified in a straightforward way. The gauge fixing fermion reads now

$$\mathrm{\Psi }=\frac{1}{2}d^3x\left(\chi \overline{D}+\overline{\chi }D+A_0\overline{𝒫}_C+\overline{A}_0𝒫_C\right),$$
(40)
and is also real.

Now we have to show that this theory is equivalent to the original Born-Infeld theory. In order to do that we will perform a partial gauge fixing so that all imaginary parts are gauged away. Let us denote the real and imaginary parts of any complex field $`\phi `$ as $`\phi _R`$ and $`\phi _I`$, respectively. Let us choose the imaginary part of $`\chi `$ as $`\chi _I=\frac{1}{ϵ}_iA_I^{Li}`$ and assume that $`\chi _R`$ does not depend on $`\mathrm{\Pi }_{0I}`$ and $`A_{0I}`$. Let us perform the transformation $`\mathrm{\Pi }_{0I}ϵ\mathrm{\Pi }_{0I},D_IϵD_I`$, whose Jacobian is equal to one. When the limit $`ϵ0`$ is taken the effective action Eq.(38) reduces to

$`S_{BI}`$ $`={\displaystyle }d^4x(\mathrm{\Pi }_{0R}\dot{A}_{0R}+\mathrm{\Pi }^{Ti}\dot{A}_i^T+\mathrm{\Pi }_R^{Li}\dot{A}_{iR}^L+\mathrm{\Pi }_I^{Li}\dot{A}_{iI}^L+\dot{C}_R𝒫_{CR}+\dot{C}_I𝒫_{CI}+\dot{𝒫}_{DR}D_R𝒫_{DR}𝒫_{CR}`$ (41)
$``$ $`𝒫_{DI}𝒫_{CI}\delta \chi _RD_RC_I^2D_I\mathrm{\Pi }_{0R}\chi _R\mathrm{\Pi }_{0I}_iA_I^{Li}+A_{0R}_i\mathrm{\Pi }_R^{Li}+A_{0I}_i\mathrm{\Pi }_I^{Li}H_{BI}),`$ (42)
where $`\delta \chi _R`$ is the BRST transformation of $`\chi _R`$. Now let us perform the integral over the imaginary part of all fields. The integration over $`\mathrm{\Pi }_{0I}`$ produces a delta functional $`\delta (_iA_I^{Li})`$ and since the longitudinal part of $`A_I^i`$ has just one component this means that $`A_I^{Li}=0`$. Then the integration over $`A_I^{Li}`$ can be performed as well. The same is true for the integration over $`A_{0I}`$. It gives $`\mathrm{\Pi }_I^{Li}=0`$ and the integration over $`\mathrm{\Pi }_I^{Li}`$ can also be performed. At this stage $`H_{BI}`$ depends only on the transversal components $`A_i^T,\mathrm{\Pi }_i^T`$ and the real part of the longitudinal components $`A_{iR}^L,\mathrm{\Pi }_{iR}^L`$ and reduces to Eq.(32). We now integrate over the ghosts. The integration over $`𝒫_{CI}`$ produces $`\delta (\dot{C}_I𝒫_{DI})`$ and the integration over $`𝒫_{DI}`$ sets $`𝒫_{DI}=\dot{C}_I`$. The remaining integrations over $`C_I`$ and $`D_I`$ gives a $`det^2`$ which can be absorbed into the path integral normalization. Then, only the real part of the ghosts remain in the effective action and they are the ghost contribution that we would get if we had started with all fields real. So we have shown that there is a gauge choice which eliminates completely the imaginary part of all fields and that the resulting theory is the original Born-Infeld theory.

Then the $`SL(2,)`$ duality transformations are now

$`A_i^T`$ $`=a\stackrel{~}{A}_i^T+2\pi cϵ_{ijk}{\displaystyle \frac{^j}{^2}}\stackrel{~}{\mathrm{\Pi }}^{Tk},\mathrm{\Pi }_i^T=d\stackrel{~}{\mathrm{\Pi }}_i^T+{\displaystyle \frac{b}{2\pi }}\stackrel{~}{B}_i,`$ (43)
$`A_i^L`$ $`=(ac\overline{\stackrel{~}{\tau }})\stackrel{~}{A}_i^L,\mathrm{\Pi }_i^L={\displaystyle \frac{1}{ac\stackrel{~}{\tau }}}\stackrel{~}{\mathrm{\Pi }}_i^L,`$ (44)
$`A_0`$ $`=(ac\overline{\stackrel{~}{\tau }})\stackrel{~}{A}^0,\mathrm{\Pi }_0={\displaystyle \frac{1}{ac\stackrel{~}{\tau }}}\stackrel{~}{\mathrm{\Pi }}_0,`$ (45)
$`C`$ $`=(ac\overline{\stackrel{~}{\tau }})\stackrel{~}{C},𝒫_C={\displaystyle \frac{1}{ac\stackrel{~}{\tau }}}\stackrel{~}{𝒫}_C,`$ (46)
$`D`$ $`={\displaystyle \frac{1}{ac\stackrel{~}{\tau }}}\stackrel{~}{D},𝒫_D=(ac\overline{\stackrel{~}{\tau }})\stackrel{~}{𝒫}_D.`$ (47)
The unphysical sector is composed of modular forms. The vector $`P_i`$ is also a modular form. It transforms as

$$P_i=\frac{1}{ac\stackrel{~}{\tau }}\stackrel{~}{P}_i,$$
(48)
so that the Maxwell Hamiltonian is modular invariant with no surface terms being generated. The Born-Infeld Hamiltonian is also modular invariant. It is easy to show that the kinetic terms in the effective action Eq.(38) are also invariant up to surface terms. The BRST charge Eq.(39) is also invariant. By an argument similar to that presented in Section III we conclude that the gauge fixing term in Eq.(38) is also modular invariant so that the effective action Eq.(38) is modular invariant. Finally we can show that the duality transformations Eqs.(43) have a unity Jacobian so that the partition function is modular invariant.

The duality transformations Eqs.(43) reduce to the usual duality transformations of the classical equations of motion Eqs.(22). Now the expression for $`G_{\mu \nu }`$ is much more complicated because it involves a square root. However it is straightforward to show that Eqs.(22) hold when use is made of Gauss law.

## V Conclusion and Discussion

We have shown how it is possible to generalize the $`SL(2,)`$ symmetry of the equations of motion, for Maxwell and Born-Infeld theories, to an off-shell duality. For the Maxwell theory we found that the Hamiltonian $`H_M`$ is modular invariant up to a surface term. In the Born-Infeld case it was necessary to consider the longitudinal part of the fields as complex fields. Then the Born-Infeld Hamiltonian $`H_{BI}`$ is strictly modular invariant with no boundary terms being generated by the transformation. Of course, we could consider Maxwell theory with the longitudinal part of the fields being complex as well. In this case the Hamiltonian would be modular invariant without any boundary term. However there is no clear interpretation for the complex longitudinal fields introduced in these theories.

Another important question is whether we can extend the symmetry to the case where the axion and the dilaton are propagating fields since it is known that the equations of motion have an $`SL(2,)`$ symmetry . In this case $`\tau `$ is no longer constant but a field whose vacuum expectation value is given by Eq.(24). The action is then $`S=S_0+S_{BI}`$ where

$$S_0=2d^4x\frac{^\mu \tau _\mu \overline{\tau }}{|\tau \overline{\tau }|^2}.$$
(49)
It is easy to show that $`S_0`$ is indeed duality invariant. The Hamiltonian is not modified since no integration by parts was done and it remains invariant under duality. However, the kinetic terms in Eq.(38) are no longer invariant because now $`\tau `$ is time (and space) dependent. In fact, only the non-physical sector looses the invariance while the physical one remains invariant.

Since self-dual theories, as those studied here, are endowed with special properties it would be interesting to find the supersymmetric extension of the off-shell duality transformations. There is an intimate connection between self-duality and spontaneous symmetry breaking of supersymmetry  and knowing the duality transformations may help to elucidate this relationship.

It would be also interesting to study the noncommutative case. Since $`SL(2,)`$ is a non-perturbative symmetry of type IIB string theory we expect that it should be relevant in the noncommutative case as well . However, it seems that the noncommutative gauge theory obtained from the D3-brane with a B-field along the brane is no longer self-dual .

It is also known that the equations of motion of p-forms have a duality symmetry . It would be interesting to find the extension of our transformations to that case. Another interesting question is whether our non-local transformations can be made local along the lines of .

## VI Acknowledgments

This work is partially supported by FAPESP and PRONEX No. 66.2002/1998-9. The work of V. O. Rivelles is partially supported by CNPq. C. R. Leão was supported by a grant from FAPESP.


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# Semiclassical Quantization and Resonance in Spin Tunneling22footnote 2Dedicated to Heinz Horner on the occasion of his 60th birthday.

## 1 Introduction

Resonance has revived the experimental interest in spin quantum tunneling. The idea is both fascinating and simple . Each molecule in, e.g., a $`\mathrm{Mn}_{12}`$ acetate crystal carries a spin of fixed angular momentum $`10\mathrm{}`$ and experiences a constant magnetic field H. The corresponding Hamiltonian is given by

$$=\gamma S_z^2g\mu _\mathrm{B}𝐇𝐒.$$
(1)
The first term on the right is a magnetic anisotropy. Now let $`𝐇=(\alpha ,0,\delta )`$ and absorb $`g\mu _\mathrm{B}`$ into $`\alpha `$ and $`\delta `$ so that Eq. (1) reduces to

$$=[\gamma S_z^2+\delta S_z]\alpha S_xF(S_z)\alpha S_x.$$
(2)
Here $`\gamma >0`$ and we may assume $`\alpha ,\delta 0`$. By putting $`\gamma :=\gamma `$ we encounter a situation whose tunneling physics and mathematics hardly changes and therefore need not be treated separately. In the present paper, $`S_x`$ and $`S_z`$ have the dimension of angular momentum, to be measured in units $`\mathrm{}`$. For the moment we suppose that the spin quantum number $`S`$ is an integer.

The term $`\alpha S_x`$ tries to generate a rotation about the $`x`$-axis and thus aims at inducing a tunneling transition. It certainly does so for $`\delta =0`$. For arbitrary nonzero $`\delta `$ the degeneracy in the spectrum of $`S_z^2`$ is lifted and no tunneling can occur *unless* a special choice of $`\delta `$ is made that restores the degeneracy. For $`\alpha =0`$ a degeneracy exists, if $`F(m\mathrm{})=F(n\mathrm{})`$ for some integers $`m`$ and $`n`$, i.e., putting $`\gamma \mathrm{}=\mathrm{\Gamma }`$,

$$\mathrm{\Omega }_m^{(0)}m^2\mathrm{\Gamma }m\delta =n^2\mathrm{\Gamma }n\delta \mathrm{\Omega }_n^{(0)}.$$
(3)
In passing we note that both $`\mathrm{\Gamma }`$ and $`\delta `$ have the dimension of frequency. Equation (3) tells us

$$(m^2n^2)\mathrm{\Gamma }+(mn)\delta =0$$
(4)
so that with $`SmnS`$ we are left with

$$(m+n)\mathrm{\Gamma }+\delta =0m+n=\delta /\mathrm{\Gamma }=k$$
(5)
where $`k1`$ is chosen to be a positive integer. Hence $`m=nk`$. The remarkable aspect of this condition is that it can be realized for *all* $`n`$ in the ballpark $`SnSk`$. Furthermore, degeneracy can be realized by a single choice, viz., $`\delta =k\mathrm{\Gamma }`$. Here one has exploited the fact that the anisotropy is *quadratic* in $`S_z`$. The variable parameter $`\delta `$ is at the disposal of the experimentalist and the corresponding magnetic field is usually increased from minus to plus a few Tesla. One then finds  several resonances in between. It is fair to say that the above setup is indeed elegant. It is a corollary of semiclassical quantization as treated in the present paper that the resonance condition (5) also holds for $`\alpha 0`$. The (tiny) level splitting is a consequence of quantum mechanics.

Meanwhile resonance has been studied intensively. Already those who invented it initiated a first attempt  at its theoretical understanding. In an admirable *tour de force*, Chudnovsky and Garanin  were able to fully analyze the influence of the heat bath provided by the surroundings of the spins on the tunneling process if $`\delta =0`$, and there is little doubt that their arguments can be generalized to the $`\delta 0`$ case. Here we assume a much lower temperature so that the heat bath can be neglected. The analysis of semiclassical quantization, including resonance, is the main theme of the present paper. It yields the energy eigenvalues of the Hamiltonian (2) to a good approximation and thus completes our earlier work  on the WKB formalism for spins; we refer the reader to the excellent review  for additional information regarding the experimental and theoretical context. In §2 we reconsider the WKB formalism and indicate the use of the WKB wave functions in computing the level splitting at resonance. We then treat semiclassical spin quantization (§3) and determine (§4) the energy eigenvalues for arbitrary external field, i.e., $`\delta `$. In §5 we extend the results to half-integer spin quantum numbers and Hamiltonians in which the term $`\alpha S_x`$ is replaced by $`\alpha S_x^l`$ with $`l>1`$. The conclusion is that semiclassical quantization holds here too but that for even $`l`$ the condition (3) may correspond to true degeneracy; that is, no resonance and no tunneling. We finish the paper with a discussion (§6).

## 2 WKB and Resonance

The eigenvalues and eigenvectors of the Hamiltonian (2) are solutions of the eigenvalue equation $`\psi =E\psi `$. The $`S_z`$ axis being the main anisotropy axis, it is natural to write this equation in a representation with $`S_z`$ diagonal. Then $`S_z`$ is simply $`s=n\mathrm{}`$, a multiplication operator on the spectrum of $`S_z`$. Furthermore, let $`T_\pm \mathrm{}`$ induce a translation by $`\pm \mathrm{}`$ so that $`(T_\pm \mathrm{}\psi )(s)=\psi (s\pm \mathrm{})`$. Then $`S_x`$ reads

$$S_x=\frac{1}{2}(S_++S_{})=\frac{1}{2}\left[a\left(\sqrt{s(s+\mathrm{})}\right)T_{\mathrm{}}+a\left(\sqrt{s(s\mathrm{})}\right)T_{\mathrm{}}\right]$$
(6)
where $`a(s)=[\sigma (\sigma +\mathrm{})s^2]^{1/2}`$. As a consequence, the Schrödinger equation assumes the form of a second-order difference equation,

$$h_{n,n1}\psi _{n1}+h_{n,n+1}\psi _{n+1}+(h_{nn}E)\psi _n=0.$$
(7)
The matrix elements and the vector components are taken in the basis of the eigenvectors of $`S_z`$, and (7) is valid for $`S+1nS1`$. Disregarding the remaining two equations, relation (7) has two linearly independent solutions for any value of $`E`$; they are determined by fixing, e.g., $`\psi _0`$ and $`\psi _1`$. The $`2S+1`$ eigenvalues of $``$ are singled out by requiring that $`\psi `$ satisfy the boundary conditions

$$h_{\pm S,\pm (S1)}\psi _{\pm (S1)}+(h_{\pm S,\pm S}E)\psi _{\pm S}=0.$$
(8)
Equivalently, we can extend (7) to $`n=\pm S`$ by defining arbitrary real $`h_{\pm S,\pm (S+1)}=h_{\pm (S+1),\pm S}`$ and imposing the boundary conditions $`\psi _{\pm (S+1)}=0`$.

If $`\alpha =0`$, the eigenvectors are those of $`S_z`$ and the eigenvalues equal $`\mathrm{}\mathrm{\Omega }_n^{(0)}`$ with $`n`$ ranging from $`S`$ to $`S`$; cf. Eq. (3). It is interesting to note that, as the energy increases while avoiding accidental degeneracies (3), the eigenvectors are alternately localized on the ‘right’ ($`n>0`$) or on the ‘left’ ($`n<0`$). Far from degeneracy an approximate localization on alternating sides remains true for a nonvanishing $`\alpha `$, if $`\alpha \mathrm{\Gamma }S+\delta `$, which is supposed throughout the paper.

By varying $`\delta `$, neighbouring eigenvalues can get very close to each other, although true degeneracy cannot occur . As we discuss below, the mechanism of the avoided level crossing is spin tunneling. When two eigenvalues become as close as possible, we speak of a quantum-mechanical resonance. This has to be distinguished from what we call a semiclassical resonance, which we understand to be the coincidence of semiclassical eigenvalues. We shall prove in §4 that the condition for a semiclassical resonance remains (3). Apart from the resonance at $`\delta =0`$, we cannot expect that the two definitions predict the same ‘resonant’ values for $`\delta `$. Because, however, semiclassical eigenvalues nicely approximate the true ones, only a small ‘fine tuning’ of $`\delta `$ may be necessary to pass from semiclassical to true, quantum-mechanical, resonance. In the remaining part of this section we explain how one can estimate the level splitting at resonance.

Let us choose $`\delta `$ close to a resonant value and let $`E_1<E_2`$ be two (unknown) neighbouring, nearly degenerate, eigenvalues. Let us also imagine that we are given two linearly independent vectors $`\eta (E)_n`$ and $`\vartheta (E)_n`$ which depend continuously on $`E`$ and solve (7). To avoid all confusion, we emphasize that no linear combination of them satisfies the boundary conditions (8) and, hence, the eigenvalue equation, if $`E`$ is not an eigenvalue. On the other hand, the eigenvector belonging to $`E_1`$ is a linear combination of $`\eta (E_1)`$ and $`\vartheta (E_1)`$, and its analog holds for $`E_2`$. Let $`E_1^{(\mathrm{sc})}`$ and $`E_2^{(\mathrm{sc})}`$ be the semiclassical eigenvalues corresponding to $`E_1`$ and $`E_2`$, respectively. Because all four energies are now close to each other, we can replace $`\eta (E_1)`$ and $`\eta (E_2)`$ by $`\eta (E_1^{(\mathrm{sc})})`$, and $`\vartheta (E_1)`$ and $`\vartheta (E_2)`$ by $`\vartheta (E_2^{(\mathrm{sc})})`$, or vice versa. In this way, finding $`E_1`$ and $`E_2`$ and the corresponding eigenvectors reduces to good approximation to diagonalizing $``$ in a two-dimensional subspace. In so doing, we can use the WKB method to obtain $`\eta (E)`$ and $`\vartheta (E)`$.

Though Wentzel, Kramers, and Brillouin (WKB) never considered spins, their idea is applicable here too, provided one generalizes the formalism appropriately  so as to take care of the discrete nature of a spin and its different commutation relations as compared to a particle. A semiclassical analysis formally means that we take the limit $`\mathrm{}0`$ and at the same time $`S\mathrm{}`$ in such a way that $`\mathrm{}S=\sigma `$ remains constant. In this limit we are left with a continuum description with $`s`$ ranging in the interval $`[\sigma ,\sigma ]`$. In the spirit of WKB we now make the ansatz $`\psi =\mathrm{exp}(i𝒮/\mathrm{})`$ with

$$𝒮=𝒮_0+\underset{n=1}{\overset{\mathrm{}}{}}(\frac{\mathrm{}}{i})^n𝒮_n$$
(9)
for the wave function we are looking for, expand everything in powers of $`\mathrm{}`$, and usually stop after the first-order term, the zeroth-order one being dominant. So *de facto* we use a continuum description, even though $`\mathrm{}`$ is still finite.

The dominant contribution to tunneling comes from the classically forbidden region, say, between the inner turning points $`b_1<b_2`$. In this interval the two linearly independent WKB wave functions read

$$\varphi _{E,l}(s)=C_l\mathrm{exp}\frac{1}{\mathrm{}}_{b_1}^sds^{}\mathrm{arccosh}\left(\frac{EF(s^{})}{\alpha a(s^{})}\right)$$
(10)
and

$$\varphi _{E,r}(s)=C_r\mathrm{exp}\frac{1}{\mathrm{}}_s^{b_2}ds^{}\mathrm{arccosh}\left(\frac{EF(s^{})}{\alpha a(s^{})}\right).$$
(11)
Here $`C_{l,r}`$ are normalization constants and the arccosh expression stems from $`𝒮_0`$ in (9). As can be seen from Figs. 1 and 2, there are four turning points on the $`s:=S_z`$ axis, two inner ones, $`b_1`$ and $`b_2`$, and two outer ones, $`a_1`$ and $`a_2`$. The inner turning points $`b_1`$ and $`b_2`$ are boundaries of the classically allowed motion to the left and right of them, respectively, and such that here the argument of the hyperbolic cosine equals 1. The functions depend continuously on the (classical) energy $`E`$. By using appropriate connection formulae, both can be extended to the whole interval $`[\sigma ,\sigma ]`$, and the functions obtained in this way are almost perfectly localized on the left and on the right, respectively. Indeed, between $`b_1`$ and $`b_2`$ Eqs. (10) and (11) define, respectively, a rapidly decaying and a rapidly increasing function. Localization of the extended solutions then follows from $`\varphi _{E,l}(b_1)\varphi _{E,l}(b_2)`$ and $`\varphi _{E,r}(b_1)\varphi _{E,r}(b_2)`$. For later use we note that the two functions are not orthogonal to each other and, because of the localization, their tiny overlap comes essentially from the classically forbidden region.

If we restrict $`\varphi _{E,l}(s)`$ and $`\varphi _{E,r}(s)`$ to the discrete values $`s=n\mathrm{}`$ with integer $`n`$ between $`S`$ and $`S`$, we obtain the two vectors $`\eta (E)`$ and $`\vartheta (E)`$. Our earlier discussion shows that, if $`E`$ happens to be an eigenvalue far enough from other eigenenergies, then $`\varphi _{E,l}`$ or $`\varphi _{E,r}`$ alone is a good approximation of the corresponding eigenvector. Returning to the problem of resonance, we can find $`E_1`$ and $`E_2`$ by diagonalizing $``$ in the subspace spanned by, say, $`\varphi _{E_1^{(\mathrm{sc})},l}`$ and $`\varphi _{E_2^{(\mathrm{sc})},r}`$. Close to the semiclassical resonance (3) there exist integers $`m<0<n`$ such that these functions are localized near $`m\mathrm{}`$ and $`n\mathrm{}`$, respectively. We shall use the shorthand $`\varphi _m`$ and $`\varphi _n`$ for them. Let $`\chi `$ denote the matrix of $``$ so that $`\chi _{ij}=\varphi _i||\varphi _j`$, and let $`o`$ be the overlap matrix with elements $`o_{ij}=\varphi _i|\varphi _j`$, where $`i,j\{m,n\}`$. We recall that $`o_{mn}`$ is nonvanishing, although very small; we shall estimate it below. There is no harm in supposing $`\varphi _m`$ and $`\varphi _n`$ to be normalized.

We now turn to an explicit calculation of the quantum-mechanical level splitting. To a good approximation , $`E_1`$ and $`E_2`$ agree with the eigenvalues $`E_{}`$ and $`E_+`$ of the $`2\times 2`$ matrix

$$o^1\chi =\frac{1}{1o_{mn}^2}\left(\begin{array}{cc}\chi _{mm}\chi _{mn}o_{mn}& \chi _{mn}\chi _{nn}o_{mn}\\ \chi _{mn}\chi _{mm}o_{mn}& \chi _{nn}\chi _{mn}o_{mn}\end{array}\right).$$
(12)
To see it, expand the eigenfunctions in terms of $`\varphi _m`$ and $`\varphi _n`$ and take matrix elements. For the eigenvalues we find

$$E_\pm =\frac{1}{2(1o_{mn}^2)}(\chi _{mm}+\chi _{nn}2\chi _{mn}o_{mn}\pm D)$$
(13)
where

$$D=\left[(\chi _{mm}\chi _{nn})^2+4(\chi _{mn}\chi _{mm}o_{mn})(\chi _{mn}\chi _{nn}o_{mn})\right]^{1/2}.$$
(14)
Let $`(x_\pm ,y_\pm )`$ denote the eigenvectors of $`o^1\chi `$ corresponding to $`E_\pm `$. That is, the approximate eigenvectors of $``$ are $`x_\pm \varphi _m+y_\pm \varphi _n`$. For $`r_\pm =x_\pm /y_\pm `$ an elementary computation yields

$$r_\pm ^2=\frac{\chi _{nn}E_\pm }{\chi _{mm}E_\pm }$$
(15)
and, by orthogonality, $`r_+r_{}=1(r_++r_{})o_{mn}`$. Near resonance Eqs. (13) and (15) provide improved eigenvalues and eigenvectors as compared to the semiclassical ones.

We now have to tune $`\delta `$ to quantum-mechanical resonance. Supposing $`\chi _{mn}`$ is of the order of the overlap, the second term under the square root in (14) is of order $`o_{mn}^2`$. The overlap is a smooth function of $`\delta `$ and remains uniformly small in the small region where we vary $`\delta `$. So the minimal distance between $`E_+`$ and $`E_{}`$ is reached when $`\mathrm{\Delta }_{mn}=\chi _{mm}\chi _{nn}`$ vanishes (or is also of order $`o_{mn}`$). Thus we conclude that the quantum-mechanical level splitting is of order $`o_{mn}`$. The order of magnitude of $`o_{mn}`$ is easily inferred from Eqs. (10, 11). For this estimate we may suppose $`E=E_1^{(\mathrm{sc})}=E_2^{(\mathrm{sc})}`$. Then

$$o_{mn}=C\mathrm{exp}\frac{1}{\mathrm{}}_{b_1}^{b_2}ds\mathrm{arccosh}\left(\frac{EF(s)}{\alpha a(s)}\right)$$
(16)
where $`C`$ is a constant of order 1. The exponential factor in $`o_{mn}`$ can be interpreted as a transition probability. This suggests to write the level splitting $`\mathrm{\Delta }E=E_2E_1`$ in the form

$$\mathrm{\Delta }E=\frac{\pi \mathrm{}}{\tau _0}\mathrm{exp}\frac{1}{\mathrm{}}_{b_1}^{b_2}ds\mathrm{arccosh}\left(\frac{EF(s)}{\alpha a(s)}\right)$$
(17)
where $`1/\tau _0`$ is an attempt frequency. Recalling the expression of the hyperbolic cosine in terms of a natural logarithm and using $`b_1m\mathrm{}`$ and $`b_2n\mathrm{}`$, we find the order-of-magnitude estimate

$$\mathrm{\Delta }E\frac{\pi \mathrm{}}{\tau _0}\left[\frac{\alpha S}{\mathrm{\Gamma }(m^2+n^2)+\delta (m+n)}\right]^{nm}.$$
(18)
By identifying $`\tau _0`$ with the time period of the classical motion – see Eq. (22) below –, Eqs. (17) and (18) become fully explicit. For $`\delta =0`$ and $`n=m=S`$ they agree, respectively, with formulas (C.11) and (C.12) in Appendix C of our earlier work . In that case (17) leads to a remarkably precise result, as can be seen in Table 1 of . Equation (17) was obtained  also by an independent argument.

Of course $`\delta `$ can be chosen to let $`\mathrm{\Delta }_{mn}`$ vanish. The reason is that $`\chi _{mm}E_1^{(\mathrm{sc})}`$ and $`\chi _{nn}E_2^{(\mathrm{sc})}`$ (the small deviation coming from the fact that $`\varphi _m`$ and $`\varphi _n`$ do not satisfy the boundary conditions (8)), and semiclassical eigenvalues do cross each other at resonance. Thus $`\mathrm{\Delta }_{mn}=0`$ for a $`\delta `$ close to $`(m+n)\mathrm{\Gamma }`$. In particular, because of a reflexion symmetry of the Hamiltonian, the level pairs $`\{m=n,n\}`$ are at semiclassical and quantum-mechanical resonance, once $`\delta =0`$.

The origin of the level splitting is spin tunneling. At quantum-mechanical resonance $`|r_\pm |=1`$ and thus the approximate eigenfunctions are $`\psi _\pm =(\varphi _m\pm \varphi _n)/\sqrt{2}`$. If we start on the left, we take $`\varphi _m=(\psi _++\psi _{})/\sqrt{2}`$. It evolves under the influence of the dynamical evolution generated by $`\mathrm{exp}(it/\mathrm{})`$. After a time $`T`$ given by Eq. (17) through $`T\mathrm{\Delta }E=\pi \mathrm{}`$, the system is in $`\varphi _n=(\psi _+\psi _{})/\sqrt{2}`$, i.e., on the right. All this is exactly as in the case with a reflection symmetry $`S_zS_z`$ such as when $`\delta =0`$. In the corresponding classical problem an approximate reflection symmetry survives for remarkably high values of $`\delta `$ ($`\delta 10\mathrm{\Gamma }`$) with a shifted center of symmetry; cf. Figure 2. Because of this approximate symmetry and for low enough energies, the attempt frequencies in the two, now different, orbits centered at $`m`$ and $`n`$ are hardly different; see Eq. (22) below. This fact is crucial for the interpretation of $`\tau _0`$ in the level splitting formula (17).

## 3 Semiclassical Quantization

Semiclassical quantization of a single spin can be handled straightforwardly since we always find closed orbits – if any – as the intersection of the energy surface $`=[\gamma S_z^2+\delta S_z]\alpha S_xE`$ and the sphere $`𝐒^2=S_x^2+S_y^2+S_z^2\sigma ^2`$; cf. Fig. 1. Here the classical equations of motion associated with the Hamiltonian $`=F(S_z)\alpha S_x`$ can be reduced to a second-order differential equation  for $`S_z`$,

$$\ddot{S}_z=F(S_z)F^{}(S_z)EF^{}(S_z)\alpha ^2S_z=\frac{\mathrm{d}}{\mathrm{d}s}U(s)|_{s=S_z}$$
(19)
where

$$U(s)=\frac{1}{2}F^2(s)+EF(s)+\frac{1}{2}\alpha ^2s^2.$$
(20)
In the present case, $`F(s)=\gamma s^2+\delta s`$ so that

$$U(s)=\frac{1}{2}\gamma ^2s^4+\gamma \delta s^3+[\gamma E+\frac{1}{2}(\alpha ^2+\delta ^2)]s^2+\delta Es.$$
(21)
Equation (19) describes the motion of a unit ‘mass’ with coordinate $`s=S_z`$ in a ‘potential’ $`U(s)`$ so that its ‘energy’ $`=\frac{1}{2}\dot{s}^2+U(s)`$ is conserved. The true dimension of $``$, which is called $`\epsilon `$ in Ref. , is (energy)2. In principle, we fix $``$ by specifying $`s(0)`$ and $`\dot{s}(0)`$. In practice \[9, §2.2\] there are only two independent constants of the three-dimensional motion of a spin, viz., the energy $`E`$ and $`𝐒^2=\sigma ^2`$, so that $``$ is bound to be a function of both of them: $`=\frac{1}{2}(\alpha ^2\sigma ^2E^2)`$. This is most easily verified by using (20), computing $`E^2`$, and realizing that $`E=F(s)\alpha S_x`$ while $`\dot{s}=\alpha S_y`$.

For $`E`$ negative enough, $`U`$ is a double-well potential, which is asymmetric in $`s`$ for $`\delta 0`$ and we have two disjoint closed orbits, as is brought out by Figs. 1 and 2. Figure 2 shows that the asymmetry develops much more slowly than the shift of the maximum; this latter is roughly at $`\delta /2`$. The turning points $`a_1<b_1<b_2<a_2`$ are solutions of the equation $`U(s)=`$. Given $`E`$, classically allowed motion is between $`a_i`$ and $`b_i`$, with $`i=1,2`$, so either on the left or on the right. The period of this motion and, thus, implicitly the attempt frequency is

$$T_i(E)=|2_{a_i}^{b_i}ds[2(U(s))]^{1/2}|.$$
(22)
If $``$ is close enough to the bottom of the potential well, $`U(s)`$ is nearly parabolic in the domain of integration of (22) and $`T_i(E)2\pi /\sqrt{U^{\prime \prime }(s_i)}`$, where $`s_1`$ and $`s_2`$ are the locations of the minima. Because $`U(s)`$ is independent of the spin quantum number $`S`$, the attempt frequency will also be (nearly) independent of $`S`$.

Once an orbit exists, any $`E`$ is classically acceptable. Quantum-mechanically, however, only $`2S+1`$ energy eigenvalues survive. Determining the allowed eigenvalues to fair approximation and in closed form is what semiclassical quantization is (or should be) good for.

Handling a single spin, we have only a single pair of canonically conjugate variables $`q`$ and $`p`$, which are related through the Poisson bracket $`\{q,p\}=1`$. Since in a Hamiltonian formalism $`q`$ and $`p`$ are handled on an equal footing there is no harm in interchanging them by putting $`q_{\mathrm{new}}:=p`$ and $`p_{\mathrm{new}}:=q`$ so that the new variables have the same Poisson bracket $`\{q_{\mathrm{new}},p_{\mathrm{new}}\}=1`$ as the old ones. Instead of declaring $`q=S_z`$ and $`p=\varphi `$ to be canonical coordinates , with $`\varphi `$ as the azimuth, we now find it advantageous to put

$$q=\varphi \mathrm{and}p=S_z.$$
(23)
Semiclassical quantization is a condition on the action integral,

$$pdq=S_zd\varphi =nh,n𝐙\mathrm{Z},$$
(24)
where the integral is to be taken over a classical, closed orbit, $`h`$ is Planck’s constant, and $`n`$ is an integer; cf. Messiah . Along a closed orbit $`S_z`$ can often, certainly in the present case, be specified as a function of $`0\varphi 2\pi `$; cf. Fig. 1. We write $`S_z=\sigma \mathrm{cos}\theta `$, with $`\theta `$ as the polar angle, and arrive at the condition which we will use in the spin problem below,

$$\sigma \mathrm{cos}\theta \frac{\sigma }{2\pi }d\varphi \mathrm{cos}\theta =n\mathrm{},n𝐙\mathrm{Z}.$$
(25)
Of course $`\mathrm{cos}\theta `$ is to be given as a function of $`\varphi `$. The fact that $`n`$ is a positive or negative integer, restricted to $`|n|S`$, is typical to spins.

To verify that all this makes sense, we take the limit $`\alpha 0`$ so that the paraboloid $`[\gamma S_z^2+\delta S_z]\alpha S_xE`$ becomes very steep and, consequently, $`S_z`$ in (24) is more or less constant as the spin tracks its orbit. Hence we find $`2\pi S_z=nh`$, which is equivalent to saying $`S_z=n\mathrm{}`$, as should be the case on the spectrum of $`S_z`$.

As an application of the semiclassical quantization condition (25) we study the Hamiltonian (2) with vanishing $`\delta `$. The energy as given in polar coordinates,

$$E=\gamma S_z^2\alpha S_x=\gamma \sigma ^2\mathrm{cos}^2\theta \alpha \sigma \mathrm{sin}\theta \mathrm{cos}\varphi ,$$
(26)
leads to a quadratic equation for $`y:=x^2`$ with $`x=\mathrm{cos}\theta `$; this only happens when $`\delta =0`$. Here we assume $`E<0`$, which is typical to tunneling. In view of considerations to come in §4, we introduce the dimensionless parameters

$$a=\frac{\alpha }{2\gamma \sigma }Q^2=\frac{E}{\gamma \sigma ^2}\text{and}ϵ=\frac{a\mathrm{cos}\varphi }{Q^2}.$$
(27)
Here $`a`$ is supposed to be small; in the Mn12 case, $`a=0.3`$.

The quantity $`y`$ obeys the equation $`y^22Q^2(12ϵ^2Q^2)y+(14ϵ^2)Q^4=0`$ so that

$$y_\pm =Q^2\{(12ϵ^2Q^2)\pm 2ϵ[1Q^2+ϵ^2Q^4]^{1/2}\}0.$$
(28)
In view of $`y_{}(\varphi )=y_+(\varphi +\pi )`$, it suffices to consider $`y_+`$ and, thus,

$$x_\pm =\pm Q\{(12ϵ^2Q^2)+2ϵ[1Q^2+ϵ^2Q^4]^{1/2}\}^{1/2}\pm Qf(Q,ϵ).$$
(29)
That is, we are left with a ‘positive’ branch, $`x_+(\varphi )`$, and a ‘negative’ one, $`x_{}(\varphi )`$, symmetrically positioned with respect to the $`S_x`$-$`S_y`$ plane. Both $`x_+`$ and $`x_{}`$ have to be inserted into (25). They correspond to $`n>0`$ and $`n<0`$, respectively, and yield the same energy. Indeed, (25) and (29) imply

$$\left(\frac{n}{S}\right)^2=Q^2f^2.$$
(30)
As a matter of fact, $`f`$ is a function of $`Q^2`$ so that the solution of (30) for $`E`$ only depends on $`|n|`$. It then remains to calculate the quantum-mechanical splitting of the levels $`n`$ and $`n`$ as indicated in §2.

In the present case, semiclassical quantization is a straightforward integration giving up to second order in $`a`$ (see Appendix A)

$`\mathrm{cos}\theta `$ $`=`$ $`{\displaystyle \frac{1}{2\pi }}{\displaystyle _0^{2\pi }}d\varphi x_\pm (\varphi )=`$ (31)
$`=`$ $`\pm Q[1{\displaystyle \frac{a^2}{4}}(Q^2+Q^4)]={\displaystyle \frac{n\mathrm{}}{\sigma }}={\displaystyle \frac{n}{S}}.`$
The dependence of $`x_\pm (\varphi )`$ on $`\varphi `$ is a dependence upon $`\mathrm{cos}\varphi `$. If desired, one can change variables through $`z:=\mathrm{exp}(i\varphi )`$ and obtain a contour integral in the complex $`z`$ plane.

What we are after is the energy $`E`$ as it appears in $`Q`$. First we solve (31), a fourth order equation in $`Q`$. Recalling that it already contains an error term of the order of $`a^4`$, it suffices to find $`Q=Q(a)`$ up to second order, which can be done by iteration. To this end we rewrite (31) in a form that is easy to iterate,

$$Q=\frac{|n|}{S}+\frac{a^2}{4}(Q^1+Q^3).$$
(32)
Iterating once, i.e., replacing $`Q`$ in the right-hand side of (32) by $`|n|/S`$, we obtain $`Q`$ up to second order in $`a`$:

$$Q=\frac{|n|}{S}\left\{1+\frac{a^2}{4}\left(\frac{S}{n}\right)^2\left[1+\left(\frac{S}{n}\right)^2\right]\right\}.$$
(33)
Because $`E=\gamma \sigma ^2Q^2`$, squaring (33) and dropping terms of order $`a^4`$ we obtain the second-order expression for the frequencies ($`|n|S`$),

$$\mathrm{\Omega }_nE_n/\mathrm{}=n^2\mathrm{\Gamma }\frac{\alpha ^2}{8\mathrm{\Gamma }}\left[1+\left(\frac{S}{n}\right)^2\right].$$
(34)
Here and in the next section we have dropped the superscript ‘sc’, and $`E_n`$ denotes a semiclassical eigenvalue. As announced, the degeneracy of $`E_n`$ and $`E_n`$ is not lifted. It has to be borne in mind that (34) has been obtained under the assumption that we may drop everything beyond second order in $`a^2`$, an assumption that may, but need not, hold. In Appendix A we derive an exact expression of $`\mathrm{cos}\theta `$ in terms of a power series in $`a`$. Using this power series one can obtain semiclassical energies up to any order.

Equation (34) being second-order in $`a`$, it is instructive to compare it with second order quantum-mechanical perturbation theory ,

$$E_n^{(2)}/\mathrm{}=n^2\mathrm{\Gamma }\frac{\alpha ^2}{8\mathrm{\Gamma }}\left[\frac{n^2+S(S+1)}{n^21/4}\right].$$
(35)
The correction to $`n^2\mathrm{\Gamma }`$ is slightly bigger in absolute value than in (34) but the agreement is excellent, except for, say, $`|n|2`$ and $`S4`$. For the ground state with $`|n|=S`$, Eq. (34) yields $`E_{\pm S}=\gamma \sigma ^2\alpha ^2/4\gamma `$ which agrees with the minimal classical energy, cf. \[9, Eq. (2.6)\]. Table I of Ref.  shows that, for $`\alpha =\gamma =\mathrm{}=1`$ and $`S8`$, the ground state has $`\mathrm{\Omega }_S+S^2\mathrm{\Gamma }=0.26`$, which is indeed near the predicted $`1/4`$. In fact, it is slightly less, as we would expect. Under the proviso $`S5`$ and $`|n|3`$, the deviation of the ‘shift’ $`E_n^{(2)}/\mathrm{}+n^2\mathrm{\Gamma }`$ from that given by numerically exact eigenvalues $`E_n`$ is less than $`15`$%.

## 4 Determining the Energies for Nonzero $`\delta `$

We proceed in analogy to the $`\delta =0`$ case. In the argument below we are looking for solutions of a fourth-order equation $`P_4(x)=0`$ in dependence upon a given combination $`a`$ of the coefficients of the polynomial $`P_4`$. Instead of attempting to obtain an exact solution, which would not provide much insight, we rewrite $`P_4(x)=0`$ in the form of a fixed-point equation $`x=f(x,a)`$, and, supposing the smallness of $`a`$, find the solution $`x=x(a)`$ by iteration, up to a given order in $`a`$. We have already applied this procedure once, viz., to (32).

The energy as given in polar coordinates and to be compared with (26) reads

$$E=\gamma S_z^2\delta S_z\alpha S_x=\gamma \sigma ^2\mathrm{cos}^2\theta \delta \sigma \mathrm{cos}\theta \alpha \sigma \mathrm{sin}\theta \mathrm{cos}\varphi ,$$
(36)
As before, we put $`x=\mathrm{cos}\theta `$ but do not get a quadratic equation in $`y:=x^2`$ once $`\delta 0`$,

$$\gamma \sigma ^2x^2+\delta \sigma x+\alpha \sigma \sqrt{1x^2}\mathrm{cos}\varphi +E=0.$$
(37)
In agreement with (27) we now define the dimensionless quantities

$$a=\frac{\alpha }{2\gamma \sigma }d=\frac{\delta }{2\gamma \sigma }Q^2=\frac{E}{\gamma \sigma ^2}+d^2ϵ=\frac{a\mathrm{cos}\varphi }{Q^2}$$
(38)
which reduce to (27) whenever $`\delta =0`$. Here too, $`E<0`$ will be assumed.

The two solutions $`x=x_\pm `$ of (37) obey the equation

$$x=d\pm Q\left(12ϵ\sqrt{1x^2}\right)^{1/2}.$$
(39)
According to what has been outlined at the beginning of this section, we assume $`ϵ<1/2`$ so that the outer square root can be expanded. Then (39) can be solved by iteration to any order in $`a`$. The algebra has been relegated to Appendix B. After an integration with respect to $`\varphi `$ one finds, to second order in $`a`$,

$$x\frac{1}{2\pi }_0^{2\pi }d\varphi x(\varphi )=x_0+\frac{a^2}{2Q^4}[x]_2$$
(40)
where $`x_0=d\pm Q`$ and

$$[x]_2=Q[\pm Qx_0+\frac{1}{2}(1x_0^2)]=\frac{Q}{2}(Q^2+1d^2).$$
(41)
Unless stated otherwise, we will not repeat that henceforth we have to add a term $`𝒪(a^4)`$ to all right-hand sides of the equations in this section.

Semiclassical quantization means, in complete analogy to (31), that $`x`$ is to be equal to $`n/S`$ with $`SnS`$. Realizing that $`n>0`$ corresponds to the upper and $`n<0`$ to the lower sign in (41) and $`\pm n=|n|`$, we combine (41) with (40) and obtain

$$\frac{n}{S}=x=\pm Qd\frac{a^2}{4Q}[1+Q^2(1d^2)]$$
(42)
and thus

$$\frac{\pm n}{S}=\frac{|n|}{S}=Q\mathrm{sgn}(n)d\frac{a^2}{4Q}[1+Q^2(1d^2)].$$
(43)
We now rewrite this in a form that is apt to iteration,

$$Q=Q_0+\frac{a^2}{4Q}[1+Q^2(1d^2)],Q_0=\frac{|n|}{S}+\mathrm{sgn}(n)d.$$
(44)
To obtain $`Q`$ to second order in $`a`$, we iterate once,

$$Q=Q_0+\frac{a^2}{4Q_0}[1+Q_0^2(1d^2)].$$
(45)
For $`\delta =d=0`$ we recover (33). Squaring (45), dropping terms of order $`a^4`$ and taking advantage of (38) we obtain

$$\mathrm{\Omega }_nE_n/\mathrm{}=n^2\mathrm{\Gamma }n\delta \frac{\alpha ^2}{8\mathrm{\Gamma }}\left[\frac{S^2+n^2+n\delta /\mathrm{\Gamma }}{(n+\delta /2\mathrm{\Gamma })^2}\right]+𝒪(a^4\mathrm{\Gamma }S^2).$$
(46)
Plainly, this is identical with (34) for $`\delta =d=0`$. On the other hand, second-order perturbation theory gives

$$E_n^{(2)}/\mathrm{}=n^2\mathrm{\Gamma }n\delta \frac{\alpha ^2}{8\mathrm{\Gamma }}\left[\frac{S(S+1)+n^2+n\delta /\mathrm{\Gamma }}{(n+\delta /2\mathrm{\Gamma })^21/4}\right];$$
(47)
see also . The above expression agrees with Eq. (35) when $`\delta `$ vanishes, and with (46) whenever $`n`$ and $`S`$ are sufficiently large and $`a1`$. The latter condition is quite reasonable since we have used quantum-mechanical perturbation theory and, thus, compared the ‘perturbation’ $`\alpha S_x`$ with the ‘rest’, viz., $`\gamma S_z^2\delta S_z`$.

Once we know the semiclassical energies $`E_n`$, we can tune $`\delta `$ so as to get semiclassical resonance $`E_m=E_n`$ for some $`mn`$. Despite being obtained for $`\alpha =0`$, the resonance condition (3) remains valid for $`\alpha 0`$ as well. Both (46) and (47) depend on $`n`$ through the expression $`n^2+n\delta /\mathrm{\Gamma }`$. Therefore (3) directly implies $`E_m=E_n`$ for each couple $`\{m,n\}`$ satisfying $`m+n=k=\delta /\mathrm{\Gamma }`$.

A closer inspection shows that (3) implies degeneracy, to *any* order, of semiclassical eigenvalues. To see why, we return to Eq. (39). Let us start by averaging it, viz.,

$$\frac{n}{S}=d\pm Q(12ϵ\sqrt{1x^2})^{1/2}.$$
(48)
We now add $`d`$ on the right and on the left, multiply both sides by $`S`$, and square the result so as to find

$$n^2+n\delta /\mathrm{\Gamma }=(\delta /2\mathrm{\Gamma })^2+\left[SQ(12ϵ\sqrt{1x^2})^{1/2}\right]^2.$$
(49)
The right-hand side does not show any $`n`$-dependence. It is obtained by taking $`x`$ as a solution to the fourth-order equation (39), depending on $`E,\alpha ,\delta ,\mathrm{\Gamma }`$, and $`\varphi `$. After integration with respect to $`\varphi `$, we are left with (49), an implicit equation for $`E`$. Solving it for $`E`$, the solution $`E=E_n`$ will depend on $`n`$ through the combination $`n^2+n\delta /\mathrm{\Gamma }`$, as it shows up in (49). Hence $`E_m=E_n`$ whenever $`m^2+m\delta /\mathrm{\Gamma }=n^2+n\delta /\mathrm{\Gamma }`$.

## 5 Extensions

The extension of the above results to half-integer spins is straightforward. All that we have to do is interpreting $`m`$ and $`n`$ as half-integers whenever they refer to eigenvalues of $`S_z`$. In particular, $`m`$ and $`n`$ are half-integers in the resonance condition (3,4,5) and in the quantization condition (24,25), and the semiclassical eigenvalues are also labelled by half-integers. At semiclassical resonance $`\delta /\mathrm{\Gamma }`$ is still an integer.

The case where in the Hamiltonian $`S_x`$ is replaced by $`S_x^l`$ with $`l>1`$ brings nothing new, if $`l`$ is an odd integer. For positive integer $`l`$ semiclassical quantization is essentially unchanged. In the definition (38) of $`ϵ`$, $`\mathrm{cos}\varphi `$ is replaced by $`\mathrm{cos}^l\varphi `$ and in Eqs. (39), (48) and (49) $`(\sqrt{1x^2})^l`$ is substituted for $`\sqrt{1x^2}`$. The upshot is that the semiclassical eigenvalues still depend on $`n`$ through the expression $`n^2+n\delta /\mathrm{\Gamma }`$ and therefore (3) still implies $`E_m^{(\mathrm{sc})}=E_n^{(\mathrm{sc})}`$. If $`l`$ is odd, spin tunneling splits the semiclassical degeneracy.

For even $`l`$, however, the meaning of Eqs. (3)-(5) changes. Depending on the parity of $`k`$, (5) may refer to resonance or to true degeneracy. Let us recall that (3) gives the condition for degeneracy when $`\alpha =0`$. In the case of integer spins, if $`k`$ is odd then $`nm=k2m`$ is odd for each $`m`$ and $`n`$ such that $`m+n=k`$. As a consequence, the $`\alpha S_x^l`$ term does not split the degeneracy of all these level pairs. In the case of half-integer spins the same happens if $`k`$ is even. Therefore $`E_m=E_n`$ holds for the true eigenvalues, even if not exactly at, but only very close to, the field $`\delta =k\mathrm{\Gamma }`$ at which $`E_m^{(\mathrm{sc})}=E_n^{(\mathrm{sc})}`$.

An explanation of this generalized Kramers degeneracy can be found in §8 of , but for the reader’s convenience we repeat the argument here. We write the matrix of $``$ (for $`l`$ even) in the basis of the $`S_z`$-eigenvectors $`|n`$. By noticing that $`m||n=0`$ whenever $`nm`$ is odd, we can permute the elements of the basis so as to transform the matrix into a block-diagonal form containing two blocks: the first is formed with $`n=S,S+2,S+4,\mathrm{}`$, the second with $`n=S+1,S+3,S+5,\mathrm{}`$. Both can be diagonalized independently, so the von Neumann-Wigner argument  about the avoided level crossing does not apply.

For a degenerate energy level there is no tunneling. That is to say, a left-localized initial state remains approximately left-localized during time evolution. The reason is that in the corresponding two-dimensional eigensubspace of the Hamiltonian there exists an approximately left-localized state which is dominant in the eigenfunction expansion of the initial state. Therefore, if in an experimental situation the tranverse anisotropy fields are a combination of even powers only, measurements à la  of the quantum decay of magnetization in an increasing longitudinal external magnetic field would ideally yield a fast decay (a step), only when $`\delta /\mathrm{\Gamma }`$ passes every other integer value. In other words, every second (expected) step would be missing. Unfortunately, an experiment in an applied magnetic field usually has a transverse component that induces steps at the remaining integer values.

## 6 Discussion

We have defined semiclassical resonance to be the degeneracy $`E_m=E_n`$ for energy levels as they follow from semiclassical quantization. The ensuing level splitting is a purely quantum-mechanical phenomenon. Both can be handled straightforwardly by the WKB formalism . The resonance experiments as set up for spin tunneling in $`\mathrm{Mn}_{12}`$ acetate  and Fe8 magnetic crystals  are both elegant and quite promising since they provide a detailed test of the physics of spin quantum tunneling and the crossover from the regime of thermal activation to that of quantum behavior. The present paper’s considerations on tunneling resonance are valid, if the temperature is low enough; say  below $`1^{^{}}`$K in the $`\mathrm{Mn}_{12}`$ case.

If so, one could apply semiclassical quantization (§3) to arbitrary numerical precision but the amount of insight thus obtained is fairly restricted. We have chosen a different way out and derived an explicit expression for the energy levels and, hence, for semiclassical resonance through an external field $`\delta S_z`$ under the assumption that $`\alpha /(2\mathrm{\Gamma }SQ^2)1`$ where $`Q^2=(\delta ^2/4\gamma E)/(\mathrm{\Gamma }S)^2`$ is dimensionless; cf. (38). For the ground state of $`\mathrm{Mn}_{12}`$ with $`S=10`$, we have $`Q1`$ and the considerations apply. In fact, we have also derived the energy levels for $`\delta =0`$ under slightly less restrictive conditions and found that the shift of the ground state energy is well-predicted by $`\alpha ^2/4\mathrm{\Gamma }`$. In some resonance experiments one would like to focus on states with $`m`$ and $`n`$ closer to zero since, in resonance, the tunneling frequency is much higher. As a consequence, the afore mentioned assumption may, but need not, hold. It mainly depends on $`Q^2`$. If $`En^2\mathrm{}\mathrm{\Gamma }`$, then $`Q^2(n/S)^2`$ and it is the smaller the closer $`n`$ is to $`0`$.

Whenever $`\delta `$ is tuned to degeneracy of some energy levels of the Hamiltonian $`_0=\gamma S_z^2\delta S_z`$, this degeneracy is not lifted by semiclassical quantization of the system with $`\alpha 0`$. Only quantum mechanics does lift it, and only in high orders of $`\alpha /\mathrm{\Gamma }S`$. At a first sight rather surprisingly – but at a first sight only (§2) – the mathematics underlying tunneling for $`\delta 0`$, when the Hamiltonian’s symmetry of a rotation through $`\pi `$ about the $`S_x`$ axis is broken, is identical to that of the case $`\delta =0`$. That is to say, the very same formalism, whether WKB or otherwise, can be applied to both cases.

### Acknowledgments

The authors thank the Max Planck Institute for the Physics of Complex Systems for its hospitality and support during their stay in Dresden, where most of this work was done. A. Sütő is greatly indebted to the Hungarian Scientific Research Fund (OTKA) for additional support under grant No. T14855.

## Appendix A: Semiclassical Quantization for $`\delta =0`$

We have to integrate $`x=\mathrm{cos}\theta `$ relative to $`\varphi `$, i.e., average, the expression $`\{\mathrm{}\}^{1/2}`$ in (29) and below,

$$x_\pm =\pm Q\{12ϵ^2Q^2+2ϵ[1Q^2+ϵ^2Q^4]^{1/2}\}^{1/2},$$
(50)
where $`ϵ=Q^2a\mathrm{cos}\varphi `$. For $`\delta =0`$, there are two disjoint classical orbits once $`E<\alpha \sigma `$. Exactly in this energy range one finds $`\{\mathrm{}\}0`$ so that taking the square root in (50) is well-defined. For the moment we suppose that $`a`$ and thus $`ϵ`$ is small enough to perform a series expansion of the outer square root. It is of the form

$$(12y)^{1/2}=1\underset{n1}{}b_ny^n\mathrm{where}b_n=\frac{(2n3)!!}{n!}.$$
(51)
The series converges for $`|y|<1/2`$ while $`b_1=1,b_2=b_3=1/2`$. Introducing the short-hand $`r=[1Q^2+(ϵQ^2)^2]^{1/2}`$ we see that we have to average

$$\{12ϵ(ϵQ^2r)\}^{1/2}=1\underset{n1}{}b_nϵ^n(ϵQ^2r)^n.$$
(52)
We now concentrate on the series, insert the definition of $`ϵ`$ and apply the binomial theorem to (52) so as to find

$$\underset{n1}{}\underset{m=0}{\overset{n}{}}b_nQ^{2n}a^{m+n}(1)^{nm}\left(\genfrac{}{}{0pt}{}{n}{m}\right)r^{nm}\mathrm{cos}^{m+n}\varphi .$$
(53)
At this point we observe that $`r`$ depends on $`\varphi `$ through $`\mathrm{cos}^2\varphi `$. Hence, $`g(r)\mathrm{cos}^{\mathrm{}}\varphi `$ vanishes for $`\mathrm{}`$ odd, whatever the function $`g`$ may be. Thus, when averaging (53), only terms with $`\mathrm{}=m+n`$ even will survive. For these terms $`nm=(n+m)2m`$ is also even and we can apply the binomial theorem to $`r^{nm}`$ as well. Furthermore, averaging a cosine is equivalent to a contour integration over the unit circle C1 in the complex $`z`$ plane,

$$\mathrm{cos}^{\mathrm{}}\varphi =\frac{2^{\mathrm{}}}{2\pi i}_{\mathrm{C}_1}\frac{\mathrm{d}z}{z}(z+z^1)^{\mathrm{}}=2^{\mathrm{}}\left(\genfrac{}{}{0pt}{}{\mathrm{}}{\mathrm{}/2}\right).$$
(54)
Finally, we are left with

$`\mathrm{cos}\theta =\pm Q[1{\displaystyle \underset{n1}{}}{\displaystyle \underset{m=0}{\overset{n}{}}}{\displaystyle \underset{l=0}{\overset{(nm)/2}{}}}b_nQ^{2n}(1Q^2)^{\frac{nm}{2}l}\left({\displaystyle \frac{a}{2}}\right)^{2l+m+n}`$
$`\left({\displaystyle \genfrac{}{}{0pt}{}{n}{m}}\right)\left({\displaystyle \genfrac{}{}{0pt}{}{\frac{1}{2}(nm)}{l}}\right)\left({\displaystyle \genfrac{}{}{0pt}{}{2l+m+n}{l+\frac{1}{2}(m+n)}}\right)]\pm Q[1{\displaystyle \underset{k=1}{\overset{\mathrm{}}{}}}𝒞_k(Q^2)\left({\displaystyle \frac{a}{2}}\right)^{2k}]`$ (55)
where it is understood that $`m+n`$ is even. If it were not because of the third binomial coefficient in (55) we could directly resum the series. In the style of Borel , however, we could, by noting $`n!=\mathrm{\Gamma }(n+1)`$ and taking an Eulerian integral representation of the second kind  for the Gamma function in conjunction with Hankel’s contour integral  for its inverse,

$$\frac{1}{\mathrm{\Gamma }(t)}=\frac{i}{2\pi }_{\mathrm{C}_2}\frac{\mathrm{d}z}{z}e^z(z)^t,$$
(56)
where $`\mathrm{C}_2`$ is a counter-clockwise infinite contour around the positive real axis. We will not pursue this idea here. Collecting terms of order $`a^2`$ we find $`𝒞_1=Q^2+Q^4`$ and arrive at (31), as advertised.

How good is all this? Since we interchange the series (51) and averaging, viz., $`dz\mathrm{}`$, we have to prove uniform convergence of the series and thus, in view of (51), uniform boundedness of $`y=ϵ(ϵQ^2r)`$ as $`\mathrm{cos}\varphi `$ varies between 1 and $`1`$. The upshot appears in (55). Plainly, the series in (55) is convergent for $`a`$ small enough so that, for a given $`a`$, $`Q`$ and, thus, the energy has to stay away from zero. The series in (55) certainly diverges at energies for which the two classical orbits merge into a single one. One can handle divergent series through, e.g., Borel summation  as above, but this is not the topic of the present paper.

## Appendix B: Quantizing to Second Order in $`ϵ`$

In this appendix we consider $`ϵ`$ as a ‘small’ parameter and sketch how one can perform semiclassical quantization up to second order in $`ϵ`$. As we will see, the method can be generalized and the considerations of Appendix A concerning the validity of the approximations involved apply here as well.

We denote the two branches $`x_\pm `$ of (39), viz.,

$$x=d\pm Q[12ϵ\sqrt{1x^2}]^{1/2},$$
(57)
simply by $`x`$. Keeping in mind that $`x=\mathrm{cos}\theta `$ depends on $`\varphi `$, we fix $`\varphi `$ for the moment and study $`x`$’s dependence upon $`ϵ=aQ^2\mathrm{cos}\varphi `$. In view of (57) it is clear that $`x=x(ϵ)`$ is analytic in a neighborhood of $`ϵ=0`$. Defining the $`n`$th partial ‘Taylor sum’ of $`x(ϵ)`$ to be

$$x_n=\underset{k=0}{\overset{n}{}}\frac{x^{(k)}(0)}{k!}ϵ^k\underset{k=0}{\overset{n}{}}[x]_kϵ^k,$$
(58)
with $`x_0=x(0)=d\pm Q`$, using (51), and expanding the outer square root of (57), we can rewrite (57) in the form

$$x=x_0Q\underset{n1}{}b_nϵ^n(1x^2)^{n/2}.$$
(59)
Up to and including terms of order two we then find

$$x=x_0Q[ϵ(1x^2)^{1/2}+ϵ^2(1x^2)/2]+𝒪(ϵ^3),$$
(60)
whence

$$x_1=x_0Q(1x_0^2)^{1/2}ϵ=x_0+[x]_1ϵ$$
(61)
because $`\sqrt{1x^2}=\sqrt{1x_0^2}+𝒪(ϵ)`$.

In order to obtain $`x_2`$, we observe that (60) implies

$$[x]_2=Q\{[\sqrt{1x^2}]_1+[1x^2]_0/2\}.$$
(62)
In analogy to (58), we have used the notation $`[f]_n=f^{(n)}(0)/n!`$.

As for the entries of (62), a simple calculation gives

$`[\sqrt{1x^2}]_1`$ $`=`$ $`{\displaystyle \frac{\mathrm{d}\sqrt{1x^2}}{\mathrm{d}ϵ}}|_{ϵ=0}=x_0(1x_0^2)^{1/2}x^{}(0)`$ (63)
$`=`$ $`x_0(1x_0^2)^{1/2}[x]_1=\pm Qx_0.`$
Since $`[1x^2]_0=1x_0^2`$ we end up with

$$x_2=x_1+[x]_2ϵ^2=x_0Qϵ\sqrt{1x_0^2}Qϵ^2[Qx_0\pm (1x_0^2)/2]$$
(64)
It is $`x_2`$ that is to be averaged with respect to $`\varphi `$. Inserting $`ϵ=0`$ and $`ϵ^2=a^2/2Q^4`$ into $`x_2`$ we obtain Eq. (40).


text:
# Lattice measurement of the energy-gap in a spontaneously broken phase

(March 21, 2001)

## Abstract

Using lattice simulations of a one-component $`(\lambda \mathrm{\Phi }^4)_4`$ theory, we have measured the energy spectrum $`\omega (𝐤)`$ in the broken phase at various lattice sizes. Our data show that the energy-gap $`\omega (0)`$ is not the ‘Higgs mass’ $`M_h`$ but an infrared-sensitive quantity that becomes smaller and smaller by increasing the lattice size and may even vanish in the infinite-volume limit.

preprint: BARI-TH 407/2001

In the case of a one-component $`\lambda \mathrm{\Phi }^4`$ theory, and due to the underlying ‘triviality’ of the theory in 3+1 space-time dimensions Fernandez et al. (1992), the energy spectrum of the broken symmetry phase $`\omega (𝐤)`$ is believed to approach a single-particle form, say $`\sqrt{𝐤^2+M_h^2}`$, in the continuum limit of quantum field theory. Equivalently, the energy-gap $`\omega (0)`$ is assumed to represent a good measure of the ‘Higgs mass’ $`M_h`$. This statement is explicitely supported by the analysis of Ref. Lüscher and Weisz (1988), where all perturbative ambiguities in the definition of the Higgs mass are shown to be very small in the scaling region.

Thus, by approaching the continuum limit with a lattice simulation of the theory, the shape of the energy spectrum should be better and better reproduced by (the lattice version of) a single-particle form $`\sqrt{𝐤^2+\text{const}}`$. Of course, this is completely equivalent to a continuum limit of the shifted-field propagator

$$G(p)\frac{Z_{\text{ prop}}}{p^2+\overline{m}^2},$$
(1)
with $`Z_{\text{ prop}}1`$ for consistency with the Källen-Lehmann spectral decomposition of a ‘trivial’ theory.

These theoretical expectations have been compared with the results of model-independent lattice simulations in Refs. Cea et al. (1998, 1999). The lattice data for the scalar propagator are well reproduced by Eq. (1) in the symmetric phase. In the broken phase, however, the fit with Eq. (1), although excellent at high momentum, becomes very poor for $`p0`$. Equivalently, the measured energy spectrum is well reproduced by the single-particle form $`\sqrt{𝐤^2+\overline{m}^2}`$ for not too small $`|𝐤|`$. However, the spectrum deviates significantly when $`𝐤0`$ and direct measurements of $`\omega (0)`$ exhibit larger and larger percentage deviations from $`M_h\overline{m}`$ by approaching the continuum limit Cea et al. (1999). Motivated by these unexpected discrepancies, we have undertaken a more systematic analysis of the energy spectrum on various $`L^4`$ lattices with $`20L40`$. Our results will be reported in the following.

The one-component $`(\lambda \mathrm{\Phi }^4)_4`$ theory

$$S=\underset{x}{}\left[\frac{1}{2}\underset{\mu }{}(\mathrm{\Phi }(x+\widehat{e}_\mu )\mathrm{\Phi }(x))^2+\frac{r_0}{2}\mathrm{\Phi }^2(x)+\frac{\lambda _0}{4}\mathrm{\Phi }^4(x)\right]$$
(2)
is conveniently studied in the Ising limit

$$S_{\text{ Ising}}=\kappa \underset{x}{}\underset{\mu }{}\left[\varphi (x+\widehat{e}_\mu )\varphi (x)+\varphi (x\widehat{e}_\mu )\varphi (x)\right]$$
(3)
with $`\mathrm{\Phi }(x)=\sqrt{2\kappa }\varphi (x)`$ and where $`\varphi (x)`$ takes only the values $`+1`$ or $`1`$. The broken phase is found for values $`\kappa >\kappa _c0.0748`$ Montvay and Münster (1994).

We performed Monte-Carlo simulations of this Ising action using the Swendsen-Wang Swendsen and Wang (1987) cluster algorithm. Statistical errors can be estimated through a direct evaluation of the integrated autocorrelation time Madras and Sokal (1988), or by using the “blocking” Whitmer (1984); Flyvbjerg and Petersen (1989) or the “grouped jackknife” Efron (1982); Berg and Billoire (1989) algorithms. We have checked that applying these three different methods we get consistent results.

As an approach to the ‘Higgs mass’ we have used the method of “time-slice” variables described in Ref. Montvay and Weisz (1987) (see also Montvay and Münster (1994) pp. 56) which has the advantage of being independent of uncontrolled theoretical assumptions. To this end, let us consider a lattice with 3-dimension $`L^3`$ and temporal dimension $`L_t`$ and the two-point correlator

$$C_1(t,0;𝐤)S_c(t;𝐤)S_c(0;𝐤)+S_s(t;𝐤)S_s(0;𝐤)_{\text{ conn}},$$
(4)
where

$$S_c(t;𝐤)\frac{1}{L^3}\underset{𝐱}{}\varphi (𝐱,t)\mathrm{cos}(𝐤𝐱),$$
(5)
$$S_s(t;𝐤)\frac{1}{L^3}\underset{𝐱}{}\varphi (𝐱,t)\mathrm{sin}(𝐤𝐱).$$
(6)
Here, $`t`$ is the Euclidean time; $`𝐱`$ is the spatial part of the site 4-vector $`x^\mu `$; $`𝐤`$ is the lattice momentum $`𝐤=(2\pi /L)(n_x,n_y,n_z`$), with $`(n_x,n_y,n_z)`$ non-negative integers; and $`\mathrm{}_{\text{ conn}}`$ denotes the connected expectation value with respect to the lattice action, Eq. (3). In this way, parameterizing the correlator $`C_1`$ in terms of the energy $`\omega (𝐤)`$ as

$$C_1(t,0;𝐤)=A[\mathrm{exp}(\omega (𝐤)t)+\mathrm{exp}(\omega (𝐤)(L_tt))],$$
(7)
a mass can be defined through the lattice single-particle dispersion relation

$$m_{\text{ TS}}^2(𝐤)=2(\mathrm{cosh}\omega (𝐤)1)2\underset{\mu =1}{\overset{3}{}}(1\mathrm{cos}k_\mu ).$$
(8)
In the broken phase, by adopting Eq. (7) one neglects the effect of tunneling between the two degenerate vacua. For the value of $`\kappa `$ that we shall consider the tunneling effect is negligible Jansen et al. (1989) for lattices as large as $`20^4`$, as in our case (see also the Appendix of Ref. Cea et al. (1999)). In a massive free-field theory $`m_{\text{ TS}}`$ is independent of $`𝐤`$ and coincides with the mass from Eq. (1). In general, observable deviations of $`m_{\text{TS}}`$ from a simple constant behaviour give a measure of those contributions to the energy spectrum that go beyond a single-particle form. However, regardless of any theoretical model, $`m_{\text{TS}}(0)`$ defines $`\omega (0)`$, the energy-gap of the theory.

As a check of our simulations we started our analysis at $`\kappa =0.0740`$ in the symmetric phase on a $`20^4`$ lattice, where high-statistics results by Montvay and Weisz Montvay and Weisz (1987) are available. In Fig. 1 we show the values of the time-slice mass $`m_{\text{ TS}}(𝐤)`$ (Eq. (8)) at several values of the 3-momentum. The shaded area corresponds to the value $`\overline{m}=0.2141(28)`$ obtained from the fit to the propagator data in Ref. Cea et al. (1999) and perfectly agrees with the result of Ref. Montvay and Weisz (1987). We see that $`m_{\text{ TS}}`$ is indeed independent of $`𝐤`$ so that the energy spectrum of the symmetric phase is very well reproduced by a single-particle form as expected. Finally, we have checked two values of $`𝐤`$ on a bigger $`32^4`$ lattice. Notice that, even for a lattice mass as small as $`0.2`$, the numerical value of the energy-gap remains remarkably stable.

We now choose for $`\kappa `$ the value $`\kappa =0.076`$ in the broken symmetry phase where high-statistics results by Jansen et al. Jansen et al. (1989) are available. In this case, the time-slice mass $`m_{\text{ TS}}(𝐤)`$ shows a distinctive behaviour as seen in Fig. 2. At higher momentum, the time-slice mass agrees well with the value of $`M_h=\overline{m}`$ obtained in Ref. Cea et al. (1999) from a fit to the propagator data at high momenta. On the other hand, there are sizeable deviations when $`𝐤0`$.

The most striking result concerns, however, the time-slice mass at zero momentum. In Table 1 we have reported the outputs of several independent lattice simulations obtained from different random sequences (we used the pseudorandom numbers generator RANLUX Lüscher (1994); James (1994) with ‘luxury level’ 4). Regardless of the operative definition adopted for the ‘Higgs mass’, the energy-gap itself becomes smaller and smaller by increasing the lattice size (see Fig. 3). This result should be compared with the remarkable stability of $`M_h\overline{m}`$, as extracted from the set of the high-momentum data (see Table 2 of Ref. Cea et al. (1999)). As one can check, Eq. (7) provides an excellent fit to the lattice data (see Fig. 4).

Thus, our lattice simulation shows that the energy-gap in the broken phase is an infrared-sensitive quantity that becomes smaller and smaller by increasing the lattice size and may even vanish in the infinite-volume limit. Quite independently of the Goldstone phenomenon, this may signal the existence of long-wavelength collective excitations of the scalar condensate. This would explain why $`\omega (0)`$ cannot be taken as the input definition of $`M_h`$ that, rather, has to be extracted from those values of $`\omega (𝐤)`$ that are well reproduced by the single-particle form $`\sqrt{𝐤^2+\text{ const}}`$.

If the energy-gap $`\omega (0)`$ vanishes in an infinite volume, as our data suggest, the same conclusion holds in a spontaneously broken continuous O(N) symmetry for the energy spectrum of the singlet Higgs field. Therefore in the Standard Model there would be unexpected long-range forces that survive after coupling the scalar fields to gauge bosons. In view of the importance of the issue, we hope and expect that our numerical results for the energy-gap will be checked (and/or challenged) by other groups.