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# Szegö limit theorem for operators with discontinuous symbols and applications to entanglement entropy

## 1. Introduction

The problem of estimating entanglement entropy (EE) is currently of considerable interest in the physics community, in particular in condensed matter physics and in the theory of quantum information. The interest in EE in condensed matter systems is due, in particular, to its scaling behavior and universal properties near quantum phase transitions, see for example  and in particular . EE is an accepted measure of entanglement: in the quantum information context, entanglement is necessary for performing quantum computations, see e.g. . An experimental demonstration of entanglement effects in a macroscopic system was reported in . A connection between EE for spin chain models and Random Matrix Theory was found in .

The evaluation of EE in physical systems of interest presents considerable mathematical difficulties . In several models EE turns out to be closely related to various versions of the strong Szegö limit theorem (SSLT) for dimension one  and also for the higher dimensional case , see Remark 2.4 below. More precisely, the asymptotic behavior of EE as the size of the subsystem of interest becomes large for the $`XX`$ spin chain model with a transverse magnetic field was analyzed rigorously in  using a certain Fisher–Hartwig theorem for large Toeplitz determinants established in , see also  (self-correlations for a translation invariant spin chain can be expressed in terms of Toeplitz determinants). For the more general $`XY`$ model with a transverse magnetic field, the authors in  used the Riemann–Hilbert approach and the steepest descent method to find an explicit expression for EE (in the asymptotic regime where $`XYXX`$, the results in  are recovered from the corresponding expression in ).

Note that the above mentioned results are for the one dimensional case only (we refer the reader e.g. to the references in  for further results concerning spin chains and also harmonic chain systems). Much less is known about the higher dimensional case. It was shown in  that for the harmonic lattice model the entaglement entropy of a cubic region of size $`\lambda `$ behaves like $`\lambda ^{d1}`$, $`\lambda \mathrm{}`$, where $`d>1`$ is the dimension, i.e. the EE is of the order of the area of the boundary of the cube. In the physics community this type of behavior is referred to as the area law for the entropy. The area law was initially discovered in the context of the so-called geometric entropy, which is a component of the Bekenstein–Hawking black hole entropy, see  and the references in .

It is known that there is a correspondence between $`1D`$ spin models and systems of non-interacting fermions on a $`1D`$ lattice by means of the Wigner–Jordan transformation. It is therefore natural to consider EE for fermionic systems in higher dimensions. It was noticed recently , that the EE for a system of free fermions of arbitrary dimension on a lattice or in the continuum at zero temperature violates the area law and is, in particular, of larger order than the boundary area of the region in which the entropy is evaluated. In  the authors make a connection between the asymptotics of EE and a conjecture due to Widom  (see (2.14) below), and then utilize this connection to posit a formula for EE of a continuous system, see (1.4) below. The conjecture of Widom appeared originally in the context of time–frequency limiting problems, i.e. problems that involve the extraction of information about a signal from a measurement in a finite time—finite frequency window.

In , some of the results are presented without proof. In this paper, we study Szegö type asymptotics for operators of pseudodifferential type with discontinuous symbols in the higher dimensional case: Various specializations of these asymptotics provide the proofs of most, but not all, of the results left open in , as explained below.

To fix ideas we recall first some basic facts concerning EE (see e.g. ). Let $`H_A,H_B`$ be two Hilbert spaces, which we assume for simplicity to be finite dimensional. Using the Schmidt decomposition , any state $`\psi H_AH_B`$ can be expressed in the form $`\psi =_ic_i\varphi _{A,i}\varphi _{B,i}`$, where $`0<c_i1`$, $`_ic_i^2=1`$ and $`\varphi _{A,i},\varphi _{B,i}`$ are orthonormal in $`H_A,H_B`$, respectively. Associate with $`\psi `$ the density matrix $`\rho =\psi \psi ^{}`$ acting on $`H_AH_B`$. The reduced density matrix $`\rho _A`$ acting on $`H_A`$ is defined as $`\rho _A=Tr_{H_B}\rho =_ic_i^2\varphi _{A,i}\varphi _{A,i}^{}`$ and similarly $`\rho _B=Tr_{H_A}\rho =_ic_i^2\varphi _{B,i}\varphi _{B,i}^{}`$. It is easy to check that the matrices $`\rho _A`$ and $`\rho _B`$ are well-defined independent of the choice of the orthonormal vectors $`\varphi _{A,i}`$, $`\varphi _{B,j}`$.

The entanglement entropy of a state $`\psi H_AH_B`$ measures how far the state $`\psi `$ is from a product state of the form $`\varphi _A\varphi _B`$, and is defined as the von Neumann entropy of either of the reduced density matrices

$$STr(\rho _A\mathrm{log}_2\rho _A)=Tr(\rho _B\mathrm{log}_2\rho _B)=\underset{i}{}c_i^2\mathrm{log}_2c_i^2$$

which is precisely the Shannon entropy of the (squared) Schmidt coefficients $`c_i`$.

In many problems, one is interested in finding EE for $`\psi `$ which is the ground state of some general many body system. In  the EE of a system of non-interacting (free) fermions in the ground state was studied. We note that the case of a general system with interactions is very difficult and at present time very little seems to be known for dimensions higher than one (see however  and  where the area law is derived for the Kitaev model and for the harmonic lattice model, respectively).

Let $`\mathrm{\Gamma }^d`$ (resp., $`\mathrm{\Gamma }𝕋^d`$) denote a compact set in momentum space and fix a compact region $`\mathrm{\Omega }^d`$ (resp., $`\mathrm{\Omega }^d`$) in position space for the continious (resp., lattice) case. The ground state of the system is defined by the projection $`P`$ in $`L^2(^d)`$ (resp., $`l^2(^d)`$) onto the modes in the Fermi sea $`\mathrm{\Gamma }`$. We study the entropy of entanglement between fermions located in a compact region $`\mathrm{\Omega }`$, scaled by some large $`\lambda `$, in position space, and its complement. Let $`Q=\chi _{\lambda \mathrm{\Omega }}`$ be the projection onto $`\lambda \mathrm{\Omega }`$ in $`L^2(^d)`$ (resp., $`l^2(^d)`$).

For the system at hand, all the important quantities for the entanglement problem can be described in terms of the operator $`PQP`$ ; in particular the average number of fermions in $`\lambda \mathrm{\Omega }`$ is given by $`<N>=TrPQP`$, the particle number variance is

(1.1)
$$(\mathrm{\Delta }N)^2=Tr[PQP(1PQP)]$$

and the EE is given by

(1.2) $`SS_{\mathrm{\Omega },\mathrm{\Gamma }}(\lambda )=Trh(PQP)`$
where

(1.3)
$$h(t)=t\mathrm{log}_2t(1t)\mathrm{log}_2(1t).$$

Note that $`P=\chi _\mathrm{\Gamma }^1`$ where $``$ denotes either the Fourier transform or the Fourier series in the continuous, lattice case, respectively.

Assuming the applicability of the Widom conjecture (2.14) below to the function (1.3) the authors in  suggest the following explicit leading order asymptotics for the EE of a continuous system as $`\lambda \mathrm{}`$

(1.4)
$$S_{\mathrm{\Omega },\mathrm{\Gamma }}(\lambda )=\frac{\lambda ^{d1}\mathrm{log}_2\lambda }{(2\pi )^{d1}}\frac{1}{12}_\mathrm{\Omega }_\mathrm{\Gamma }|n_xn_p|𝑑S_x𝑑S_\xi +o(\lambda ^{d1}\mathrm{log}_2\lambda ),$$

where $`n_x,n_\xi `$ are outward unit normals to the (smooth) boundaries $`\mathrm{\Omega },\mathrm{\Gamma }`$ and $`dS_x,dS_\xi `$ are the area elements. Although the formula (1.4) was conjectured in  only for continuous models with smooth boundaries, it is probably also true for piecewise smooth boundaries in both the continuous and the lattice case. Indeed, (1.4) was recently checked numerically in the lattice case for $`d=2`$ in  and for $`d=2,3`$ in , and an extremely close agreement concerning both the order and the (leading) coefficient was found.

The following two results proven in  provide corroborating evidence towards (1.4). For the cubic domains $`\mathrm{\Gamma }=[\frac{1}{2},\frac{1}{2}]^d`$ and $`\mathrm{\Omega }=[0,1]^d`$ (resp., $`\mathrm{\Omega }=\{0,1\}^d`$) in the continuous (resp., lattice) case, the following holds as $`\lambda \mathrm{}`$

(1.5)
$$\frac{1}{2}\left(\frac{\lambda }{2\pi }\right)^{d1}S_1(\lambda )S_{\mathrm{\Omega },\mathrm{\Gamma }}(\lambda )d\left(\frac{\lambda }{2\pi }\right)^{d1}S_1(\lambda )$$

where $`S_1(\lambda )`$ is the entanglement entropy for the one dimensional system with $`\mathrm{\Gamma }_1=[\frac{1}{2},\frac{1}{2}]`$ and $`\mathrm{\Omega }_1=[0,1]`$ (resp., $`\{0,1\}`$). We note that (1.5) together with a result in  for the lattice case

(1.6)
$$S_1(\lambda )=\frac{1}{3}\mathrm{log}_2\lambda +o(\mathrm{log}_2\lambda ),\lambda \mathrm{},$$

implies

(1.7)
$$\frac{1}{6}\left(\frac{\lambda }{2\pi }\right)^{d1}\mathrm{log}_2\lambda S_{\mathrm{\Omega },\mathrm{\Gamma }}(\lambda )\frac{d}{3}\left(\frac{\lambda }{2\pi }\right)^{d1}\mathrm{log}_2\lambda $$

thereby demonstrating the violation of the entropy area law for cubic domains in the lattice case in a way which is consistent with (1.4).

In  the authors also prove that for arbitrary (measurable) compact $`\mathrm{\Omega },\mathrm{\Gamma }`$ in both the continuous and lattice cases

(1.8)
$$4(\mathrm{\Delta }N)^2S_{\mathrm{\Omega },\mathrm{\Gamma }}(\lambda )C(\mathrm{log}_2\lambda )(\mathrm{\Delta }N)^2$$

where the constant $`C`$ depends only on the dimension $`d`$. (The estimate (1.8) for the lattice case with $`d=1`$ was proved in . The proof of (1.8) in  for all $`d1`$ in the lattice case is analogous, but the continuous case requires a new idea as provided in .)

The fact that Theorem 2.1 below is sharp implies, together with (1.1), that in the continuous case if $`\mathrm{\Gamma },\mathrm{\Omega }`$ have $`C^1`$ boundaries then for some $`c_1,c_2>0`$

(1.9)
$$c_1\lambda ^{d1}\mathrm{log}_2\lambda (\mathrm{\Delta }N)^2c_2\lambda ^{d1}\mathrm{log}_2\lambda ,\lambda \mathrm{},$$

and also that for any $`\beta (0,1)`$ there exists (a Cantor-like) set $`\mathrm{\Gamma }`$ such that for $`\mathrm{\Omega }=[0,1]^d`$ for some $`c_1,c_2>0`$

(1.10)
$$c_1\lambda ^{d\beta }(\mathrm{\Delta }N)^2c_2\lambda ^{d\beta },\lambda \mathrm{}.$$

The inequalities (1.8), (1.9) yield the following: In the continuous case, if $`\mathrm{\Omega },\mathrm{\Gamma }`$ have $`C^1`$ boundaries then for some $`c_1,c_2>0`$ that depend on $`\mathrm{\Omega },\mathrm{\Gamma }`$

(1.11)
$$c_1\lambda ^{d1}\mathrm{log}_2\lambda S_{\mathrm{\Omega },\mathrm{\Gamma }}(\lambda )c_2\lambda ^{d1}(\mathrm{log}_2\lambda )^2,\lambda \mathrm{}.$$

Note that (1.11) proves the violation of the area law in the continuous case for arbitrary domains with $`C^1`$ boundary and also gives the expected order for the lower estimate (and also the expected upper estimate, up to a power of $`\mathrm{log}_2\lambda `$) consistent with (1.4).

###### Remark 1.1.

It was proved independently in  that for cubic domains in the lattice case the estimate (1.11) holds. Note that in this case we have the stronger estimate (1.7).

Concerning irregular boundaries, (1.8) together with (1.10) shows that in the continuous case in any dimension $`d`$ and for any $`\beta (0,1)`$, there exists a set $`\mathrm{\Gamma }`$ so that for $`\mathrm{\Omega }=[0,1]^d`$ for some $`c_1,c_2>0`$

(1.12)
$$c_1\lambda ^{d\beta }S_{\mathrm{\Omega },\mathrm{\Gamma }}(\lambda )c_2\lambda ^{d\beta }\mathrm{log}_2\lambda ,\lambda \mathrm{}.$$

Finally, we note that in the one dimensional lattice case the following result is proved in : For any $`\beta _1(0,1)`$ there exists a set $`\mathrm{\Gamma }_1𝕋`$ such that for $`\mathrm{\Omega }_1=\{0,1\}`$ for some $`c_1,c_2>0`$

$$c_1\lambda ^{1\beta _1}S_{\mathrm{\Omega }_1,\mathrm{\Gamma }_1}(\lambda )c_2\lambda ^{1\beta _1}\mathrm{log}_2\lambda ,\lambda \mathrm{}.$$

Combining this result with a straightforward generalization of (1.5) to the case $`\mathrm{\Gamma }=\mathrm{\Gamma }_1^d`$, $`\mathrm{\Omega }=\mathrm{\Omega }_1^d`$, we see that (1.12) holds also for the lattice case (where $`\beta =1\beta _1`$)111The fractal set $`\mathrm{\Gamma }`$ in  is very similar to the fractal set appearing in Lemma 2.4 below, which was constructed in earlier work of the author, see math.FA/0212215, math.CA/0212254..

The outline of the paper is as follows: In Section 2, we describe the main results, the proofs of these results together with various technical lemmas are given in Section 3.

## 2. Main results

We now state the main results of the paper. As noted above, some of these results were used in  to estimate EE for certain physical systems.

The problem of evaluating the Szegö type asymptotics for operators of pseudodifferential type with symbols discontinuous in both position and momentum in the higher dimensional case was introduced in  (see Remark 2.3 below), we refer also to  where certain related results can be found. See e.g.  for a more detailed account of the results in this area.

Let $`d`$, let mes denote the Lebesgue measure in $`^d`$, set $`H=L^2(^d)`$ and let $`_k`$ be the standard norm in $`L^k(^d)`$, $`k=1,2,\mathrm{}`$. Denote by $``$, $`_{𝔖_2}`$, $`_{𝔖_1}`$ the operator norm, the Hilbert–Schmidt and the trace-class norm in $`H`$, respectively. Let $`𝒮(^d)`$ stand for the Schwartz space and denote by $``$ the integration over $`^d`$. Let $``$ and $`\widehat{}`$ denote the Fourier transform: $`_{xu}[g(x)]\widehat{g}(u)=e^{iux}g(x)𝑑x`$, $`gH`$. For a function $`gL^2(^d)`$ denote its $`L^2`$ modulus of continuity by $`\omega _2[g](h)=g(+h)g()_2`$, $`h^d`$. For a set $`\mathrm{\Omega }^d`$ denote by $`\chi _\mathrm{\Omega }`$ its characteristic function. We characterize the regularity of the set $`\mathrm{\Omega }`$ in terms of $`\omega _2[\chi _\mathrm{\Omega }]`$: assume that $`\chi _\mathrm{\Omega }L^2(^d)`$ (i.e. $`\text{mes}(\mathrm{\Omega })<\mathrm{}`$) and that there exist $`0<\beta _\mathrm{\Omega }1`$ and $`c_\mathrm{\Omega }>0`$ such that for small enough $`|h|`$

(2.1)
$$(\omega _2[\chi _\mathrm{\Omega }](h))^2c_\mathrm{\Omega }|h|^{\beta _\mathrm{\Omega }}$$

where $`|h|=(_{j=1}^d|h_j|^2)^{1/2}`$. Let $`\mathrm{\Omega }_h=\{xh|x\mathrm{\Omega }\}`$, $`h^d`$. The left-hand side of (2.1) equals

(2.2)
$$\chi _\mathrm{\Omega }(+h)\chi _\mathrm{\Omega }()_2^2=\text{mes}(\mathrm{\Omega }\mathrm{\Omega }_h)+\text{mes}(\mathrm{\Omega }\mathrm{\Omega }_h),$$

which gives the geometrical meaning of (2.1). Introduce a projection $`P:HH`$ by $`(Pg)(x)=\chi _\mathrm{\Omega }(x)g(x)`$, $`x^d`$, $`gH`$. Following  we consider a family of integral operators $`A_\lambda :HH`$, $`\lambda 2`$, of pseudodifferential type with a non-smooth or discontinuous symbol. Let $`A_\lambda `$, $`\lambda 2`$, have the kernel

(2.3)
$$K_{A_\lambda }(x,y)=\left(\frac{\lambda }{2\pi }\right)^de^{i\lambda \xi (xy)}\sigma (x,y,\xi )𝑑\xi $$

where $`\sigma `$ (is measurable and) satisfies the following mild condition: Define

(2.4)
$$\varphi (u)=\underset{x,y}{sup}\left|_{\xi u}[\sigma (x,y,\xi )]\right|,\psi (u)=\varphi (u)\varphi (u)$$

and assume $`\psi L^1(^d)`$ and for certain $`0<\beta 1`$ and $`c>0`$

(2.5)
$$_{|u|\rho }\psi (u)𝑑uc\rho ^\beta ,\rho 1.$$

See Remark 2.5 below for an example of such $`\sigma `$. Setting $`\lambda =h^1`$, $`h>0`$, in (2.3) we can obtain semiclassical type asymptotics. We study the asymptotics of the trace of

(2.6)
$$Pf(PA_\lambda P)PPf(A_\lambda )P,$$

as $`\lambda \mathrm{}`$, for suitable functions $`f`$. For the particular choice $`\sigma (x,y,\xi )=\chi _\mathrm{\Gamma }(\xi )`$, $`\mathrm{\Gamma }^d`$, such a study is motivated by the following question: what can be said about a function if its restriction to $`\mathrm{\Omega }`$ and the restriction of its Fourier transform to $`\mathrm{\Gamma }`$ are known, see . An order sharp estimate for the trace of (2.6) is found in Theorem 2.2 below in two settings; we assume either that $`f`$ is analytic, or $`A_\lambda `$ is self-adjoint and $`f`$ has a bounded second derivative. Theorem 2.2 is a generalization of the classical Szegö limit theorem , see e.g.,  for a review of related results. Let $`\mathrm{log}`$ denote the natural logarithm. The following result is basic for the proof of Theorem 2.2.

###### Theorem 2.1.

Let $`\beta `$, $`\sigma `$, $`A_\lambda `$, $`\beta _\mathrm{\Omega }`$, $`\mathrm{\Omega }`$ be as above. Then there exist two constants $`c(\mathrm{\Omega },\sigma )`$ and $`C(\mathrm{\Omega },\sigma )`$ such that one has, for $`\lambda 2`$,

(2.7) $`PA_\lambda _{𝔖_2}^2c(\mathrm{\Omega },\sigma )\lambda ^d,`$
and

(2.8) $`PA_\lambda (IP)_{𝔖_2}^2C(\mathrm{\Omega },\sigma )\{\begin{array}{cc}\lambda ^{dmin(\beta ,\beta _\mathrm{\Omega })},\hfill & \beta \beta _\mathrm{\Omega }\hfill \\ \lambda ^{d\beta }\mathrm{log}\lambda ,\hfill & \beta =\beta _\mathrm{\Omega }.\hfill \end{array}`$
and the same estimate holds for $`(IP)A_\lambda P_{𝔖_2}^2`$. The estimate (2.8) is sharp on the described class of $`\sigma `$, that is for a certain $`\sigma `$ (which can be chosen so that the corresponding $`A_\lambda `$ is self-adjoint), the reverse inequality to (2.8) holds for some (different) constant $`C(\mathrm{\Omega },\sigma )`$.

For an analytic on some disc $`f(z)=_{m=0}^{\mathrm{}}c_mz^m`$ set

(2.9)
$$f_{}(z)=\underset{m=2}{\overset{\mathrm{}}{}}m(m1)|c_m|z^{m2}$$

and

(2.10)
$$S(\sigma )=\underset{\lambda 2}{sup}A_\lambda .$$

The condition $`S(\sigma )<\mathrm{}`$ holds for a wide class of $`\sigma `$, see Remark 2.5 below.

###### Theorem 2.2.

Let the assumptions of Theorem 2.1 hold. Assume further that either

(i) $`S(\sigma )<\mathrm{}`$ and $`f`$ is analytic on a neighborhood of $`\{z:|z|S(\sigma )\},`$ or

(ii) $`A_\lambda `$ is self-adjoint for all $`\lambda 2`$, and $`f`$ is such that $`f^{\prime \prime }L^{\mathrm{}}()`$.

Then the operator (2.6) is trace-class. Moreover, there exists a constant $`C(\mathrm{\Omega },\sigma )`$ such that one has, for $`\lambda 2`$,

(2.11)
$$\left|Tr\left[Pf(PA_\lambda P)PPf(A_\lambda )P\right]\right|C(\mathrm{\Omega },\sigma )\stackrel{~}{C}(f)\{\begin{array}{cc}\lambda ^{dmin(\beta ,\beta _\mathrm{\Omega })},\hfill & \beta \beta _\mathrm{\Omega }\hfill \\ \lambda ^{d\beta }\mathrm{log}\lambda ,\hfill & \beta =\beta _\mathrm{\Omega },\hfill \end{array}$$

where

$$\stackrel{~}{C}(f)=\frac{1}{2}\{\begin{array}{cc}f_{}\left(S(\sigma )\right),\hfill & \text{in case (i)}\hfill \\ f^{\prime \prime }_{\mathrm{}},\hfill & \text{in case (ii)}.\hfill \end{array}$$

In both cases, the estimate (2.11) is sharp, that is for certain $`f`$ and $`\sigma `$, the reverse inequality to (2.11) holds for some (different) constant $`C(\mathrm{\Omega },\sigma )`$.

In the case of analytic $`f`$ we prove slightly more, namely that the sharp estimate (2.11) holds with the trace-class norm of (2.6) in the left-hand side. See subsections 3.1 and 3.2 for the proofs of Theorem 2.1 and Theorem 2.2, respectively. It is possible to compute the leading term in the asymptotics of $`TrPf(PA_\lambda P)P`$ in certain special cases.

###### Corollary 2.3.

(i) Let $`\mathrm{\Omega }`$ and $`\mathrm{\Gamma }`$ be two bounded domains with $`C^{\mathrm{}}`$ boundaries. Assume that the symbol $`\sigma `$ does not depend on $`y`$, and that $`\sigma (x,\xi )=\tau (x,\xi )\chi _\mathrm{\Gamma }(\xi )`$, where $`\tau 𝒮(^{2d})`$. Let $`f`$ be analytic on a neighborhood of the disc $`\{z:|z|\tau _{\mathrm{}}\}`$ and satisfy $`f(0)=0`$. Then the operator $`f(PA_\lambda P)`$ is trace-class, and furthermore, for any small enough $`ϵ>0`$ there exist two constants $`C(\mathrm{\Omega },\mathrm{\Gamma },\tau ,ϵ)`$ and $`\mathrm{\Lambda }(ϵ)2`$ so that, for $`\lambda \mathrm{\Lambda }(ϵ)`$,

(2.12) $`|Trf(PA_\lambda P)`$ $`\left({\displaystyle \frac{\lambda }{2\pi }}\right)^d{\displaystyle _\mathrm{\Gamma }}{\displaystyle _\mathrm{\Omega }}f(\tau (x,\xi ))dxd\xi |`$
$`C(\mathrm{\Omega },\mathrm{\Gamma },\tau ,ϵ)f_{}\left((1+ϵ)\tau _{\mathrm{}}\right)\lambda ^{d1}\mathrm{log}\lambda .`$
(ii) Let (2.1) hold and assume that the symbol $`\sigma `$ is real-valued, depends only on $`\xi `$ and (2.5) holds. Let $`f^{\prime \prime }L^{\mathrm{}}([\sigma _{\mathrm{}},\sigma _{\mathrm{}}])`$ and assume $`f(\sigma (\xi ))L^1(^d)`$. Then $`f(PA_\lambda P)`$ is trace-class and there exists a constant $`C(\mathrm{\Omega },\sigma )`$ such that, for $`\lambda 2`$,

(2.13) $`|Tr(Pf(PA_\lambda P)P)`$ $`\left({\displaystyle \frac{\lambda }{2\pi }}\right)^d\text{mes}(\mathrm{\Omega }){\displaystyle }f(\sigma (\xi ))d\xi |`$
$`C(\mathrm{\Omega },\sigma )f^{\prime \prime }_{\mathrm{}}\{\begin{array}{cc}\lambda ^{dmin(\beta ,\beta _\mathrm{\Omega })},\hfill & \beta \beta _\mathrm{\Omega }\hfill \\ \lambda ^{d\beta }\mathrm{log}\lambda ,\hfill & \beta =\beta _\mathrm{\Omega }.\hfill \end{array}`$
The proof of part (i) follows from the functional calculus results developed in , see subsection 3.3. Part (ii) is proved as follows. Under the above assumptions $`A_\lambda `$ is self-adjoint, $`\lambda 2`$, and also the operator $`f(A_\lambda )`$ is well-defined and has the kernel $`K_{f(A_\lambda )}(x,y)=\left(\frac{\lambda }{2\pi }\right)^de^{i\lambda \xi (xy)}f(\sigma (\xi ))𝑑\xi .`$ The operator $`Pf(A_\lambda )P`$, $`\lambda 2`$, is trace-class since it is a composition of two Hilbert–Schmidt operators $`P^1|f|^{1/2}`$, $`^1|f|^{1/2}(sgnf)P`$. Note also that $`K_{f(A_\lambda )}(x,y)`$ is continuous, since $`f(\sigma (\xi ))L^1(^d)`$. Now we simply write the trace of $`Pf(A_\lambda )P`$ as the integral of its kernel over the diagonal.

###### Remark 2.1.

Let $`\chi _\mathrm{\Omega },\chi _\mathrm{\Gamma }`$ satisfy (2.16) below with $`0<\beta _\mathrm{\Omega },\beta 1`$, respectively, and set $`\sigma (x,y,\xi )=\chi _\mathrm{\Gamma }(\xi )`$ (this example is considered in the proof of Theorem 2.1). The order sharp remainder estimate in (2.13) for $`\beta _\mathrm{\Omega }\beta `$ shows that the set with less regular boundary contributes to the order of the remainder. In the case $`\beta _\mathrm{\Omega }=\beta `$ the logarithmic factor persists even for $`\mathrm{\Omega },\mathrm{\Gamma }`$ with $`C^{\mathrm{}}`$ boundaries (in which case $`\beta _\mathrm{\Omega }=\beta =1`$) due to the fact that the symbol $`\chi _\mathrm{\Omega }(x)\chi _\mathrm{\Gamma }(\xi )\chi _\mathrm{\Omega }(y)`$ has discontinuities in both the position variables $`x,y`$ and the momentum variable $`\xi `$. (This should be compared with the power type asymptotics in e.g.  when a discontinuity in momentum only is present.)

###### Remark 2.2.

The leading term $`TrPf(A_\lambda )P`$ in the asymptotics of $`TrPf(PA_\lambda P)P`$ in (2.12) and (2.13) is of Weyl type. It is written as an integral over the diagonal $`(x,x,\xi )`$ of the corresponding to $`\lambda `$ phase volume.

###### Remark 2.3.

In  the following second order generalization of (2.12) was conjectured: Under the assumptions of Corollary 2.3(i) the following holds, as $`\lambda \mathrm{}`$

(2.14) $`Trf(PA_\lambda P)`$ $`=\left({\displaystyle \frac{\lambda }{2\pi }}\right)^d{\displaystyle _\mathrm{\Omega }}{\displaystyle _\mathrm{\Gamma }}f(\tau (x,\xi ))𝑑x𝑑\xi `$
$`+\left({\displaystyle \frac{\lambda }{2\pi }}\right)^{d1}{\displaystyle \frac{\mathrm{log}\lambda }{4\pi ^2}}{\displaystyle _\mathrm{\Omega }}{\displaystyle _\mathrm{\Gamma }}|n_xn_p|U(0,\tau (x,\xi );f)𝑑S_x𝑑S_\xi `$
$`+o(\lambda ^{d1}\mathrm{log}\lambda )`$
where $`n_x,n_\xi `$ are the outward unit normals to $`\mathrm{\Omega },\mathrm{\Gamma }`$, respectively, and

$$U(a,b;f)=_0^1\frac{f((1t)a+tb)[(1t)tf(a)+tf(b)]}{t(1t)}𝑑t.$$

This conjecture is still open and it was one of the motivations for the present work.

###### Remark 2.4.

In a broader context, the Widom conjecture (2.14) is a generalization of the strong (two-term) Szegö limit theorem (SSLT) for the continuous setting. (As noted earlier, a generalization of the SSLT plays a central role in the computation of the EE for the $`XX`$ spin chain model in .) The SSLT was initially used by Onsager in his celebrated computation of the spontaneous magnetization for the $`2D`$ Ising model (see e.g.  and the references therein). It is interesting to note that in Onsager’s computation (and also in ) the leading asymptotic term vanishes, and one needs to compute the sub-leading term. This is exactly the situation in : the leading term should vanish since for the entropy function $`h`$ in (1.3), $`h(1)=0`$ (and also $`h(0)=0`$ holds).

###### Remark 2.5.

Let $`\mathrm{\Gamma }^d`$ be such that for some $`0<\beta 1`$ the function $`\chi _\mathrm{\Gamma }`$ satisfies (2.1) with $`\gamma =\beta `$ (see also Lemmas 2.4, 2.5 below). Set $`\sigma (x,y,\xi )=\tau (x,y,\xi )\chi _\mathrm{\Gamma }(\xi )`$, where $`\tau `$ is satisfies for some $`c=c(\tau )<\mathrm{}`$

(2.15)
$$\underset{x,y}{sup}\left|_{\xi u}[\tau (x,y,\xi )]\right|c(1+|u|)^{d1},u^d.$$

A standard application of the Cauchy inequality implies that there is $`C=C(\tau ,d)<\mathrm{}`$ so that $`\psi (u)C|\widehat{\chi }_\mathrm{\Gamma }(uv)|^2(1+|v|)^{d1}𝑑vL^1(^d),`$ and (2.5) holds (see, for instance, \[15, Section 3.4.2\]). For $`\sigma (x,y,\xi )=\chi _\mathrm{\Gamma }(\xi )`$ we can take $`\psi (u)=|\widehat{\chi }_\mathrm{\Gamma }(u)|^2`$. Now for (2.10). If $`\sigma (x,y,\xi )`$ is a classical zeroth order (parameter dependent) symbol in the sense of pseudodifferential operators, then $`S(\sigma )<\mathrm{}`$ is a standard result, see e.g. . However we are interested here in $`\sigma `$ with limited regularity for which no such general results are available. We restrict ourselves to the following standard example in which irregularities in $`x`$ and, most importantly, in $`\xi `$ are allowed. Assume $`\sigma =\sigma (x,\xi )`$ (we only need $`S(\sigma )<\mathrm{}`$ when $`A_\lambda `$ is not assumed to be self-adjoint) is of the form $`\tau (x,\xi )\chi (\xi )`$. Then $`A_\lambda =\stackrel{~}{A}_\lambda ^1\chi `$ where $`\stackrel{~}{A}_\lambda `$ has integral kernel $`\left(\frac{\lambda }{2\pi }\right)^de^{i\lambda (xy)\xi }\tau (x,\xi )𝑑\xi `$. Assume that $`\chi L^{\mathrm{}}(^d)`$, then $`^1\chi \chi _{\mathrm{}}`$ (the factor $`\chi `$ is allowed to be quite irregular). Now $`sup_{\lambda 2}\stackrel{~}{A}_\lambda <\mathrm{}`$ follows from the standard estimate for the bilinear form under the sole assumption that $`\stackrel{~}{\varphi }(u)=sup_x|_{\xi u}\tau (x,\xi )|L^1(^d)`$. Indeed, by the Cauchy inequality for any $`f,gH`$

$`(`$ $`2\pi )^d|(\stackrel{~}{A}_\lambda f,g)|\lambda ^d{\displaystyle }{\displaystyle }\stackrel{~}{\varphi }(\lambda (xy))|f(y)||g(x)|dxdy`$
$`\left(\lambda ^d{\displaystyle \stackrel{~}{\varphi }(\lambda (xy))|f(y)|^2𝑑x𝑑y}\right)^{1/2}\left(\lambda ^d{\displaystyle \stackrel{~}{\varphi }(\lambda (xy))|g(x)|^2𝑑x𝑑y}\right)^{1/2}`$
$`\stackrel{~}{\varphi }_1f_2g_2`$
which implies $`S(\sigma )(2\pi )^d\stackrel{~}{\varphi }_1`$. Note that if $`\sigma (x,\xi )=\tau (x,\xi )\chi _\mathrm{\Gamma }(\xi )`$ where $`\mathrm{\Gamma }`$ is as before, and $`sup_x|_{\xi u}\tau (x,\xi )|c(1+|u|)^{d1}`$ as in (2.15), then both (2.5) and $`S(\sigma )<\mathrm{}`$ hold.

In the proof of Theorem 2.1 we use the following auxiliary results. They are concerned with a two-sided version of the estimate (2.1): assume that $`gL^2(^d)`$ is such that there exist $`0<\gamma <2`$ and $`c_1,c_2>0`$ so that for small enough $`|h|`$

(2.16)
$$c_1|h|^\gamma (\omega _2[g](h))^2c_2|h|^\gamma .$$

###### Lemma 2.4.

For any $`d`$ and $`0<\beta _\mathrm{\Omega }1`$ there exists a compact set $`\mathrm{\Omega }^d`$ such that $`\chi _\mathrm{\Omega }`$ satisfies (2.16) with $`\gamma =\beta _\mathrm{\Omega }`$.

###### Lemma 2.5.

Assume that a function $`fL^2(^d)`$ satisfies (2.16) for some $`0<\gamma <2`$ and $`c_1,c_2>0`$. Then

(i) there exist $`b_1,b_2>0`$ such that

(2.17)
$$b_1\rho ^\gamma _{|\xi |\rho }|\widehat{f}(\xi )|^2𝑑\xi b_2\rho ^\gamma ,\rho 1;$$

(ii) the upper estimate in (2.16) implies the upper estimate in (2.17).

Lemma 2.4 is proved in subsection 3.4. Lemma 2.5 for $`\gamma =1`$ was proved in \[8, Lemma 2.10, 4.2\], the proof for $`\gamma (0,2)`$ is analogous and is left to the reader, see also  and \[15, Lemma 3.4.1\]. (If one introduces an average of $`\omega _2[g](h)`$ over $`h_dϵ`$, then the upper estimates in this modification of (2.16), and in (2.17) become equivalent, and so do the lower ones, see .)

## 3. Proofs

### 3.1. Proof of Theorem 2.1

We denote $`\lambda `$-independent constants (that may depend on $`\mathrm{\Omega },\sigma `$) by $`c_k`$, $`k`$. Let us consider $`PA_\lambda (IP)_{𝔖_2}`$ only, the case of $`(IP)A_\lambda P)_{𝔖_2}`$ is completely analogous.

1. Let us prove first the upper estimate (2.8). Using (2.4) we obtain

(3.1) $`PA_\lambda (IP)_{𝔖_2}^2=\left({\displaystyle \frac{\lambda }{2\pi }}\right)^{2d}{\displaystyle e^{i\lambda \xi (xy)}e^{i\lambda \eta (xy)}\sigma (x,y,\xi )\overline{\sigma (x,y,\eta )}}`$
$`\times \chi _\mathrm{\Omega }(x)(1\chi _\mathrm{\Omega }(y))d\xi dyd\eta dx`$
$`=\left({\displaystyle \frac{\lambda }{2\pi }}\right)^{2d}{\displaystyle _{\genfrac{}{}{0.0pt}{}{\xi \lambda (xy)}{\eta \lambda (xy)}}[\sigma (x,y,\xi )\overline{\sigma (x,y,\eta )}]\chi _\mathrm{\Omega }(x)(1\chi _\mathrm{\Omega }(y))𝑑x𝑑y}`$
$`\left({\displaystyle \frac{\lambda }{2\pi }}\right)^{2d}{\displaystyle \psi \left(\lambda (xy)\right)\chi _\mathrm{\Omega }(x)[1\chi _\mathrm{\Omega }(y)]𝑑x𝑑y}.`$
Changing variables $`xy=2x^{}`$, $`x+y=2y^{}`$ and dropping the primes we rewrite the right-hand side of (3.1) in the form

(3.2) $`\left({\displaystyle \frac{\lambda }{2\pi }}\right)^{2d}{\displaystyle \psi \left(2\lambda x\right)𝑑x\chi _\mathrm{\Omega }(x+y)[1\chi _\mathrm{\Omega }(x+y)]𝑑y}.`$
Since $`\chi _\mathrm{\Omega }`$ takes on values $`0`$ or $`1`$ only, we have

$`{\displaystyle }\chi _\mathrm{\Omega }(x+y)[1`$ $`\chi _\mathrm{\Omega }(x+y)]dy=\chi _\mathrm{\Omega }_2^2{\displaystyle }\chi _\mathrm{\Omega }(x+y)\chi _\mathrm{\Omega }(x+y)dy`$
$`={\displaystyle \frac{1}{2}}{\displaystyle [\chi _\mathrm{\Omega }(x+y)\chi _\mathrm{\Omega }(x+y)]^2𝑑y}={\displaystyle \frac{1}{2}}(\omega _2[\chi _\mathrm{\Omega }](2x))^2.`$
Therefore (3.1) and (3.2) imply

(3.3) $`PA_\lambda `$ $`(IP)_{𝔖_2}^2\lambda ^{2d}c_1{\displaystyle \psi \left(2\lambda x\right)(\omega _2[\chi _\mathrm{\Omega }](2x))^2𝑑x}`$
$`=\lambda ^{2d}c_1\left({\displaystyle _{|x|1/\lambda }}+{\displaystyle _{1/\lambda |x|1}}+{\displaystyle _{|x|1}}\right)\psi \left(2\lambda x\right)(\omega _2[\chi _\mathrm{\Omega }](2x))^2dx.`$
Using (2.1) and making a change of variables $`u=2\lambda x`$ we estimate the first integral in (3.3) as follows

(3.4) $`\lambda ^{2d}c_1`$ $`{\displaystyle _{|x|1/\lambda }}\psi \left(2\lambda x\right)(\omega _2[\chi _\mathrm{\Omega }](2x))^2𝑑x\lambda ^{2d}c_2{\displaystyle _{|x|1/\lambda }}\psi \left(2\lambda x\right)|x|^{\beta _\mathrm{\Omega }}𝑑x`$
$`\lambda ^{d\beta _\mathrm{\Omega }}c_3{\displaystyle _{|u|2}}\psi (u)|u|^{\beta _\mathrm{\Omega }}𝑑u\lambda ^{d\beta _\mathrm{\Omega }}c_4\psi _1,\lambda 2.`$
Next, noting that $`(\omega _2[\chi _\mathrm{\Omega }](2x))^22\chi _\mathrm{\Omega }_2^2=2\text{mes}(\mathrm{\Omega }),`$ setting $`u=2\lambda x`$ and using (2.5) we estimate the third integral in (3.3) in the following way

(3.5) $`\lambda ^{2d}c_1{\displaystyle _{|x|1}}`$ $`\psi \left(2\lambda x\right)(\omega _2[\chi _\mathrm{\Omega }](2x))^2dx2\text{mes}(\mathrm{\Omega })\lambda ^{2d}{\displaystyle _{|x|1}}\psi \left(2\lambda x\right)𝑑x`$
$`\lambda ^dc_5{\displaystyle _{|u|2\lambda }}\psi (u)𝑑u\lambda ^{d\beta }c_6,\lambda 2.`$
Consider now the second integral in (3.3). Set $`\mathrm{\Psi }(r)=_{𝕊^{d1}}\psi (r\theta )𝑑S_\theta `$, $`r1,`$ and note that by (2.5)

(3.6)
$$_r^{\mathrm{}}\mathrm{\Psi }(s)s^{d1}𝑑scr^\beta ,r1.$$

Then the second integral in (3.3) is estimated as follows

(3.7) $`\lambda ^{2d}c_1{\displaystyle _{1/\lambda |x|1}}\psi \left(2\lambda x\right)(\omega _2[\chi _\mathrm{\Omega }](2x))^2𝑑x`$ $`\lambda ^{d\beta _\mathrm{\Omega }}c_7{\displaystyle _{2|u|2\lambda }}\psi (u)|u|^{\beta _\mathrm{\Omega }}𝑑u`$
$`=\lambda ^{d\beta _\mathrm{\Omega }}c_7{\displaystyle _2^{2\lambda }}\mathrm{\Psi }(r)r^{\beta _\mathrm{\Omega }+d1}𝑑r.`$
Writing $`\mathrm{\Psi }(r)=\frac{1}{r^{d1}}\frac{d}{dr}_r^{\mathrm{}}\mathrm{\Psi }(s)s^{d1}𝑑s`$ and integrating by parts we obtain

$`\lambda ^{d\beta _\mathrm{\Omega }}c_7`$ $`{\displaystyle _2^{2\lambda }}\mathrm{\Psi }(r)r^{\beta _\mathrm{\Omega }+d1}dr=\lambda ^{d\beta _\mathrm{\Omega }}c_7[2^{\beta _\mathrm{\Omega }}{\displaystyle _2^{\mathrm{}}}\mathrm{\Psi }(s)s^{d1}ds`$
$`2^{\beta _\mathrm{\Omega }}\lambda ^{\beta _\mathrm{\Omega }}{\displaystyle _{2\lambda }^{\mathrm{}}}\mathrm{\Psi }(s)s^{d1}ds+\beta _\mathrm{\Omega }{\displaystyle _2^{2\lambda }}\left({\displaystyle _r^{\mathrm{}}}\mathrm{\Psi }(s)s^{d1}ds\right)r^{\beta _\mathrm{\Omega }1}dr].`$
Discarding the negative term above and using (3.6) we obtain

$`\lambda ^{d\beta _\mathrm{\Omega }}c_7{\displaystyle _2^{2\lambda }}\mathrm{\Psi }(r)r^{\beta _\mathrm{\Omega }+d1}𝑑r`$ $`\lambda ^{d\beta _\mathrm{\Omega }}c_8\left(1+\{\begin{array}{cc}1,\hfill & \beta _\mathrm{\Omega }<\beta \hfill \\ \mathrm{log}\lambda ,\hfill & \beta _\mathrm{\Omega }=\beta \hfill \\ \lambda ^{\beta _\mathrm{\Omega }\beta },\hfill & \beta _\mathrm{\Omega }>\beta \hfill \end{array}\right)`$
$`c_9\{\begin{array}{cc}\lambda ^{dmin(\beta ,\beta _\mathrm{\Omega })},\hfill & \beta \beta _\mathrm{\Omega }\hfill \\ \lambda ^{d\beta }\mathrm{log}\lambda ,\hfill & \beta =\beta _\mathrm{\Omega }.\hfill \end{array}`$
Substituting the latter estimate in (3.7) and collecting the estimates (3.4), (3.5) we complete the proof of (2.8).

2. Let us now prove the sharpness of the estimate (2.8). We choose arbitrary $`0<\beta _\mathrm{\Omega },\beta 1`$. By Lemma 2.4 there exist two sets $`\mathrm{\Omega },\mathrm{\Gamma }`$ such that $`\chi _\mathrm{\Omega },\chi _\mathrm{\Gamma }L^2(^d)`$ satisfy the two-sided estimate (2.16) with the power $`\beta _\mathrm{\Omega }`$ and $`\beta `$, respectively. Set $`\sigma (x,y,\xi )=\chi _\mathrm{\Gamma }(\xi )`$ (then the corresponding $`A_\lambda `$ is self-adjoint) and let $`\psi (u)=|\widehat{\chi }_\mathrm{\Gamma }(u)|^2`$. Apply Lemma 2.5(i) to $`\widehat{\chi }_\mathrm{\Gamma }`$. Then for some $`b_1,b_2>0`$, $`b_1\rho ^\beta _{|u|\rho }\psi (u)𝑑ub_2\rho ^\beta `$ for $`\rho 1`$. Let $`\kappa `$ be such that $`b_2\kappa ^\beta \frac{b_1}{2}`$ and $`\kappa >1`$. Then

(3.8)
$$\frac{b_1}{2}\rho ^\beta _{\rho |u|\kappa \rho }\psi (u)𝑑u,\rho 1.$$

In place of (3.1) we now have an equality and therefore

(3.9) $`PA_\lambda (IP)_{𝔖_2}^2`$ $`=\lambda ^{2d}c_{10}{\displaystyle \psi \left(2\lambda x\right)(\omega _2[\chi _\mathrm{\Omega }](2x))^2𝑑x}`$
$`\lambda ^{2d}c_{10}{\displaystyle _{1/\lambda |x|1}}\psi \left(2\lambda x\right)(\omega _2[\chi _\mathrm{\Omega }](2x))^2𝑑x`$
$`\lambda ^{2d}c_{11}{\displaystyle _{1/\lambda |x|1}}\psi \left(2\lambda x\right)|x|^{\beta _\mathrm{\Omega }}𝑑x`$
$`\lambda ^{d\beta _\mathrm{\Omega }}c_{12}{\displaystyle _{2|u|2\lambda }}\psi (u)|u|^{\beta _\mathrm{\Omega }}𝑑u`$
where we have use the lower estimate in (2.16) for $`\chi _\mathrm{\Omega }`$. Let $`\lambda \kappa `$, set $`L=[\mathrm{log}_\kappa \lambda ]`$ where $`[]`$ denotes the integer part of a number. Now we split the domain of integration as a union of concentric domains in the standard way (see e.g. )

$`\lambda ^{d\beta _\mathrm{\Omega }}c_{12}{\displaystyle _{2|u|2\lambda }}\psi (u)|u|^{\beta _\mathrm{\Omega }}𝑑u`$ $`\lambda ^{d\beta _\mathrm{\Omega }}c_{12}{\displaystyle \underset{l=0}{\overset{L}{}}}{\displaystyle _{2\kappa ^l|u|\kappa (2\kappa ^l)}}\psi (u)|u|^{\beta _\mathrm{\Omega }}𝑑u`$
$`\lambda ^{d\beta _\mathrm{\Omega }}c_{12}{\displaystyle \underset{l=0}{\overset{L}{}}}(2\kappa ^l)^{\beta _\mathrm{\Omega }}{\displaystyle \frac{b_1}{2}}(2\kappa ^l)^\beta `$
$`=\lambda ^{d\beta _\mathrm{\Omega }}c_{13}{\displaystyle \underset{l=0}{\overset{L}{}}}\left(\kappa ^{\beta _\mathrm{\Omega }\beta }\right)^l`$
where we have used (3.8). Considering the three cases when $`\beta _\mathrm{\Omega }`$ is smaller than, equal to, and greater than $`\beta `$ separately, and using the fact that $`\kappa ^1\lambda <\kappa ^L\lambda `$ together with (3.9) we conclude that for the operator $`A_\lambda `$

(3.10)
$$PA_\lambda (IP)_{𝔖_2}^2c_{14}\{\begin{array}{cc}\lambda ^{dmin(\beta ,\beta _\mathrm{\Omega })},\hfill & \beta \beta _\mathrm{\Omega }\hfill \\ \lambda ^{d\beta }\mathrm{log}\lambda ,\hfill & \beta =\beta _\mathrm{\Omega }\hfill \end{array}$$

for $`\lambda \kappa `$. The sharpness of the estimate (2.8) is proved.

3. Finally we prove (2.7). Analogously to (3.1), (3.2) we obtain

$`PA_\lambda _{𝔖_2}^2`$ $`\left({\displaystyle \frac{\lambda }{2\pi }}\right)^{2d}{\displaystyle \psi (2\lambda x)𝑑x\chi _\mathrm{\Omega }(x+y)\chi _\mathrm{\Omega }(x+y)𝑑y}`$
$`(2\pi )^{2d}\mathrm{\hspace{0.17em}2}^d\psi _1\text{mes}(\mathrm{\Omega })\lambda ^d,`$
for all $`\lambda 2`$. This finishes the proof of Theorem 2.1.

### 3.2. Proof of Theorem 2.2

It is important that in both cases the fact $`PA_\lambda 𝔖_2`$ implies that the operator (2.6) is trace-class, and also that in this case the absolute value of the trace of (2.6) can be estimated as follows: there exists a constant $`C(\mathrm{\Omega },\sigma )`$ such that one has, for $`\lambda 2`$,

(3.11)
$$\left|Tr\left[Pf(PA_\lambda P)PPf(A_\lambda )P\right]\right|C(\mathrm{\Omega },\sigma )\stackrel{~}{C}(f)PA_\lambda (IP)_{𝔖_2}(IP)A_\lambda P_{𝔖_2}.$$

In the case of self-adjoint $`A_\lambda `$, (3.11) was proved in \[27, Theorem 1.2\] (note that $`_{0t1}_{\lambda 2}specA_\lambda `$). In the case of analytic $`f`$ the idea of the proof goes back to . More precisely, denote $`Q=IP`$ and note that for any $`m`$, $`m2`$ we can write

(3.12) $`PA_\lambda ^mP`$ $`=PA_\lambda (P+Q)A_\lambda ^{m1}P=P(A_\lambda P)A_\lambda ^{m1}P+(PA_\lambda )QA_\lambda ^{m1}P`$
$`=P(A_\lambda P)A_\lambda (P+Q)A_\lambda ^{m2}P+(PA_\lambda )QA_\lambda ^{m1}P`$
$`=P(A_\lambda P)^2A_\lambda ^{m2}P+(PA_\lambda )^2QA_\lambda ^{m2}P+(PA_\lambda )QA_\lambda ^{m1}P=\mathrm{}=`$
$`=P(A_\lambda P)^m+{\displaystyle \underset{j=1}{\overset{m1}{}}}(PA_\lambda )^{mj}QA_\lambda ^jP.`$
Also for $`j2`$

(3.13) $`A_\lambda ^jP`$ $`=A_\lambda ^{j1}(P+Q)A_\lambda P=A_\lambda ^{j1}PA_\lambda P+A_\lambda ^{j1}QA_\lambda P`$
$`=A_\lambda ^{j2}(P+Q)A_\lambda PA_\lambda P+A_\lambda ^{j1}QA_\lambda P`$
$`=A_\lambda ^{j2}(PA_\lambda )^2P+A_\lambda ^{j2}Q(A_\lambda P)^2+A_\lambda ^{j1}QA_\lambda P=\mathrm{}=`$
$`=A_\lambda (PA_\lambda )^{j1}P+{\displaystyle \underset{k=1}{\overset{j1}{}}}A_\lambda ^kQ(A_\lambda P)^{jk}P.`$
Substituting (3.13) in (3.12) we obtain

(3.14) $`P(`$ $`A_\lambda )^mP(PA_\lambda P)^m={\displaystyle }_{j=1}^{m1}(PA_\lambda )^{mj}QA_\lambda ^jP`$
$`={\displaystyle \underset{j=1}{\overset{m1}{}}}(PA_\lambda )^{mj}QA_\lambda (PA_\lambda )^{j1}P+{\displaystyle \underset{j=2}{\overset{m1}{}}}(PA_\lambda )^{mj}Q{\displaystyle \underset{k=1}{\overset{j1}{}}}A_\lambda ^kQ(A_\lambda P)^{jk}P.`$
There are $`\frac{m(m1)}{2}`$ terms on the right-hand side in (3.14) each containing both $`PA_\lambda Q`$ and $`QA_\lambda P`$. Hence

(3.15) $`(PA_\lambda P)^mP(A_\lambda )^mP_{𝔖_1}{\displaystyle \frac{m(m1)}{2}}`$ $`A_\lambda ^{m2}PA_\lambda Q_{𝔖_2}QA_\lambda P_{𝔖_2}.`$
Recall (2.10) and note that (3.11) (even with $`Pf(PA_\lambda P)PPf(A_\lambda )P_{𝔖_1}`$ in the left-hand side) holds for any $`f(z)`$ analytic on a neighborhood of $`\{z:|z|S(\sigma )\}`$.

Note finally that for $`f(z)=z^2`$ and a self-adjoint $`A_\lambda `$

$$Tr\left[Pf(PA_\lambda P)PPf(A_\lambda )P\right]=PA_\lambda (IP)_{𝔖_2}^2.$$

This together with the sharpness in Theorem 2.1 implies sharpness in Theorem 2.2.

### 3.3. Proof of Corollary 2.3

We need to prove the case (i). By Theorem 2.2 we only have to analyze $`Tr(Pf(A_\lambda )P)`$, $`f`$ analytic. We use the functional calculus developed in . Denote by $`op\tau `$ the depending on the parameter $`\lambda 2`$ operator with integral kernel $`(2\pi )^de^{i\xi (xy)}\tau (x,\xi /\lambda )𝑑\xi `$ and let $`Q_{\lambda \mathrm{\Gamma }}=op\chi _{\lambda \mathrm{\Gamma }}(\xi )`$. Then $`A_\lambda =(op\tau )Q_{\lambda \mathrm{\Gamma }}.`$ By \[42, Lemma D(iii)\] for any $`ϵ>0`$ there is a constant $`\mathrm{\Lambda }(ϵ)2`$ such that for all $`\lambda \mathrm{\Lambda }(ϵ)`$

$$A_\lambda (1+ϵ)\tau _{\mathrm{}}.$$

Next, by \[42, Lemma 2\], for any $`ϵ>0`$ there exist $`C(ϵ)`$ and $`\mathrm{\Lambda }(ϵ)2`$ such that for all $`m`$ and $`\lambda \mathrm{\Lambda }(ϵ)`$

(3.16) $`P(A_\lambda )^mPP(op\tau ^m)Q_{\lambda \mathrm{\Gamma }}P_{𝔖_1}C(ϵ)(1+ϵ)^m\tau _{\mathrm{}}^m\lambda ^{d1}.`$
Clearly $`Tr(P(op\tau ^m)Q_{\lambda \mathrm{\Gamma }}P)=\left(\frac{\lambda }{2\pi }\right)^d_\mathrm{\Gamma }_\mathrm{\Omega }(\tau (x,\xi ))^m𝑑x𝑑\xi .`$ By the argument \[42, p. 184\], as $`\lambda \mathrm{}`$

$`Tr(P(f(op\tau ))Q_{\lambda \mathrm{\Gamma }}P)=\left({\displaystyle \frac{\lambda }{2\pi }}\right)^d{\displaystyle _\mathrm{\Gamma }}{\displaystyle _\mathrm{\Omega }}f(\tau (x,\xi ))𝑑x𝑑\xi +O(\lambda ^{d1}).`$
Now for any $`f(z)=_{m=1}^{\mathrm{}}c_mz^m`$ analytic on a neighborhood of $`\{z:|z|\tau _{\mathrm{}}\}`$ we have $`c_m=O((1+\delta )^m\tau _{\mathrm{}}^m)`$ for some $`\delta >0`$. Taking $`ϵ<\delta `$ in (3.16) finishes the proof of Corollary 2.3.

### 3.4. Proof of Lemma 2.4

We start with $`d=1`$. Here we write $`\beta =\beta _\mathrm{\Omega }`$ for brevity and denote the Lebesgue measure in $``$ by $`\text{mes}_1`$. The case $`\beta =1`$ is trivial, any finite interval with non-empty interior would do. Let us therefore assume $`0<\beta <1`$. We construct a set $`\mathrm{\Omega }`$ with the required properties as a (finite union of sets each of which is a) countable union of closed intervals obtained by a process similar to the construction of a Cantor set. The difference is that we do not remove but rather add intervals. Let $`0<\alpha <\mathrm{}`$, $`I_\alpha =[0,\alpha ]`$ and $`0<q<1`$. We explain how $`q`$ is related to the given $`\beta `$ later. We construct the set $`\mathrm{\Omega }_\alpha `$ as follows. We start with an empty set and at the $`0`$th step we add the middle $`q`$th part of $`I_\alpha `$ to $`\mathrm{\Omega }_\alpha `$. Each of the remaining intervals has length $`\alpha Q`$, where we denote $`Q=\frac{1q}{2}`$. Note that $`0<Q<\frac{1}{2}`$. Then we take the middle $`q`$th part of each of the two remaining intervals and do not add it to the set $`\mathrm{\Omega }_\alpha `$. Each of the four remaining intervals has length $`\alpha Q^2`$. Now we take the $`q`$th middle part of each of the four intervals and add it to $`\mathrm{\Omega }_\alpha `$. This completes the $`1`$st step of the construction of $`\mathrm{\Omega }_\alpha `$. We continue in this manner. The set $`\mathrm{\Omega }_\alpha `$ we obtain has the following properties:

1. For each $`k`$, it contains $`2^{2k}`$ intervals of length $`\alpha qQ^{2k}`$;

2. Half of these $`2^{2k}`$ intervals will have an interval of length $`\alpha qQ^{2k1}`$, at a distance of $`\alpha Q^{2k+1}`$ to the right, which does not contain points from $`\mathrm{\Omega }_\alpha `$.

For any $`k`$ introduce notation

(3.17) $`a_k^{(\alpha )}`$ $`=\alpha (qQ^{2k}+Q^{2k+1})=\alpha (q+Q)Q^{2k}`$
$`b_k^{(\alpha )}`$ $`=\alpha (Q^{2k+1}+qQ^{2k1})=\alpha (qQ^1+Q)Q^{2k}`$
and consider the shift of the set $`\mathrm{\Omega }_\alpha `$ to the right by

(3.18)
$$h[a_k^{(\alpha )},b_k^{(\alpha )}],k,$$

units. Recall that $`Q(0,1/2)`$ and set $`\beta =1\frac{\mathrm{log}2}{\mathrm{log}1/Q}(0,1)`$. (Actually we start with a given $`\beta (0,1)`$ and after that define $`Q`$ as above and $`q=12Q(0,1)`$.) By the properties 1 and 2 above for $`h`$ as in (3.18)

(3.19)
$$\text{mes}_1\left((\mathrm{\Omega }_\alpha h)\mathrm{\Omega }_\alpha \right)\frac{1}{2}2^{2k}\alpha qQ^{2k}=\frac{1}{2}\alpha q\left(Q^{2k}\right)^{1\frac{\mathrm{log}2}{\mathrm{log}1/Q}}.$$

We note that in (3.18), $`c_1Q^{2k}hc_2Q^{2k}`$, where $`c_1=\alpha (q+Q)`$ and $`c_2=\alpha (qQ^1+Q)`$ do not depend on $`k`$. In particular $`Q^{2k}\frac{1}{\alpha (qQ^1+Q)}h`$ for $`h`$ as in (3.18), and hence (3.19) implies

(3.20)
$$\text{mes}_1\left((\mathrm{\Omega }_\alpha h)\mathrm{\Omega }_\alpha \right)\frac{\alpha q}{2(\alpha (qQ^1+Q))^\beta }h^\beta $$

for $`h`$ as in (3.18), and therefore for $`h_k[a_k^{(\alpha )},b_k^{(\alpha )}]`$. Using $`q=12Q`$ we find that

$$\frac{b_{k+1}^{(\alpha )}}{a_k^{(\alpha )}}=\frac{qQ+Q^3}{q+Q}=QQ^2(0,1/4),q(0,1),$$

and hence the set $`_k[a_k^{(\alpha )},b_k^{(\alpha )}]`$ has gaps. We need (3.20) to hold for all small $`h`$. In order to fulfill this condition, we consider a finite union of the scaled sets $`\mathrm{\Omega }_\alpha `$ for appropriate $`\alpha `$. More precisely, the first set in the union is the set $`\mathrm{\Omega }_1`$ corresponding to $`\alpha =1`$. Then (3.20) holds for $`h_k[a_k^{(1)},b_k^{(1)}]`$. Note that the ratio

(3.21)
$$\gamma =\frac{b_k^{(\alpha )}}{a_k^{(\alpha )}}=\frac{q+Q^2}{qQ+Q^2}>1$$

is independent of $`k`$ and $`\alpha `$. Now for this $`\gamma `$ we construct the set $`\mathrm{\Omega }_\gamma `$. For the set $`\mathrm{\Omega }_\gamma `$, (3.20) holds (with a different constant) for $`h_k[\gamma a_k^{(1)},\gamma b_k^{(1)}]=_k[b_k^{(1)},\gamma b_k^{(1)}]`$ because $`\gamma a_k^{(\alpha )}=b_k^{(\alpha )}`$ for all $`k`$ and $`\alpha >0`$, in particular for $`\alpha =\gamma `$. Now for the union $`\mathrm{\Omega }_1(\mathrm{\Omega }_\gamma 2)`$, (3.20) holds (with a different constant) for

$$h\left(\underset{k}{}[a_k^{(1)},b_k^{(1)}]\right)\left(\underset{k}{}[b_k^{(1)},\gamma b_k^{(1)}]\right)=\underset{k}{}[a_k^{(1)},\gamma b_k^{(1)}].$$

Now we construct the scaled sets $`\mathrm{\Omega }_{\gamma ^2},\mathrm{},\mathrm{\Omega }_{\gamma ^N}`$, where the (finite) number $`N`$ is determined by the (independent of $`k`$ and $`\alpha `$) condition $`\gamma ^Nb_k^{(\alpha )}a_{k1}^{(\alpha )}`$ or $`\gamma ^N\frac{q+Q}{qQ+Q^3}`$ (recall that $`\gamma >1`$ by (3.21)). Set finally

$$\mathrm{\Omega }=\mathrm{\Omega }_1(\mathrm{\Omega }_\gamma 2)(\mathrm{\Omega }_{\gamma ^2}3\gamma )\mathrm{}\left(\mathrm{\Omega }_{\gamma ^N}\underset{j=1}{\overset{N}{}}(1+\gamma ^{j1})\right).$$

Since $`N`$ is finite, (3.20) for the set $`\mathrm{\Omega }`$ holds (with a different constant) for $`h`$ in

$`{\displaystyle \underset{k=2}{\overset{\mathrm{}}{}}}`$ $`\left([a_k^{(1)},b_k^{(1)}][b_k^{(1)},\gamma b_k^{(1)}][\gamma b_k^{(1)},\gamma ^2b_k^{(1)}]\mathrm{}[\gamma ^{N1}b_k^{(1)},\gamma ^Nb_k^{(1)}]\right)`$
$`{\displaystyle \underset{k=2}{\overset{\mathrm{}}{}}}[a_k^{(1)},a_{k1}^{(1)}]=(0,a_1^{(1)}].`$
Therefore (3.20) holds for the set $`\mathrm{\Omega }`$ with some constant for all  $`h(0,a_1^{(1)}]`$.

Now we explain why the estimate opposite to (3.20) holds for the same $`\beta `$. Again since $`N`$ is finite it suffices to consider one set $`\mathrm{\Omega }_\alpha `$ with an arbitrary $`\alpha >0`$. Choose first any $`k=2,3,\mathrm{}`$ and $`h[a_k^{(\alpha )},a_{k1}^{(\alpha )}]`$. We estimate the contribution of the sets up to generation $`k`$ to $`\text{mes}_1((\mathrm{\Omega }_\alpha h)\mathrm{\Omega }_\alpha )`$ by $`a_{k1}^{(\alpha )}`$ times their total number. We estimate the conribution of the sets from generation $`k+1`$ and onwards by their total length. As a result we obtain the following estimate

(3.22) $`\text{mes}_1\left((\mathrm{\Omega }_\alpha h)\mathrm{\Omega }_\alpha \right)`$ $`a_{k1}^{(\alpha )}{\displaystyle \underset{l=0}{\overset{k}{}}}2^{2l}+{\displaystyle \underset{l=k+1}{\overset{\mathrm{}}{}}}\alpha qQ^{2l}2^{2l}`$
$`cQ^{2k}2^{2k}=c\left(Q^{2k}\right)^{1\frac{\mathrm{log}2}{\mathrm{log}1/Q}}\stackrel{~}{c}h^\beta `$
for some $`c,\stackrel{~}{c}`$ independent of $`k`$ (recall (3.17)). Since the right-hand side in (3.22) does not depend on $`k`$, we conclude that (3.22) holds for $`h_{k=2}^{\mathrm{}}[a_k^{(\alpha )},a_{k1}^{(\alpha )}]=(0,a_1^{(\alpha )}]`$. This completes the proof for $`d=1`$.

In the case $`d2`$ for a given $`\beta (0,1)`$, let $`\mathrm{\Omega }`$ be the constructed above set and consider the direct product $`\mathrm{\Omega }^d`$. Let $`\text{mes}_d`$ denote the Lebesgue measure in $`^d`$. Recall that $`(\mathrm{\Omega }^d)_h=\mathrm{\Omega }^dh`$, $`h^d`$. Since for an arbitrary $`h=(h_1,\mathrm{},h_d)`$ we can write $`\mathrm{\Omega }^d`$ as a disjoint union $`\mathrm{\Omega }^d=(\mathrm{\Omega }^d(\mathrm{\Omega }^d)_h)(\mathrm{\Omega }^d(\mathrm{\Omega }^d)_h)`$ we have

(3.23)
$$\text{mes}_d\left(\mathrm{\Omega }^d(\mathrm{\Omega }^d)_h\right)=\text{mes}_d\left(\mathrm{\Omega }^d\right)\text{mes}_d\left(\mathrm{\Omega }^d(\mathrm{\Omega }^d)_h\right).$$

Noting that $`\mathrm{\Omega }^d(\mathrm{\Omega }^d)_h=(\mathrm{\Omega }\mathrm{\Omega }_{h_1})\times \mathrm{}\times (\mathrm{\Omega }\mathrm{\Omega }_{h_d})`$ and using (3.23) for each of the factors we find

(3.24) $`\text{mes}_d\left(\mathrm{\Omega }^d(\mathrm{\Omega }^d)_h\right)`$ $`={\displaystyle \underset{j=1}{\overset{d}{}}}\text{mes}_1\left(\mathrm{\Omega }\mathrm{\Omega }_{h_j}\right)`$
$`={\displaystyle \underset{j=1}{\overset{d}{}}}\left(\text{mes}_1(\mathrm{\Omega })\text{mes}_1\left(\mathrm{\Omega }\mathrm{\Omega }_{h_j}\right)\right).`$
By the construction of the set $`\mathrm{\Omega }`$, there are $`c_1,c_2>0`$ so that for $`|h_j|`$ small,

$$c_1|h_j|^\beta \text{mes}_1\left(\mathrm{\Omega }\mathrm{\Omega }_{h_j}\right)c_2|h_j|^\beta $$

which together with (3.24) implies

(3.25)
$$\underset{j=1}{\overset{d}{}}\left(\text{mes}_1(\mathrm{\Omega })c_2|h_j|^\beta \right)\text{mes}_d\left(\mathrm{\Omega }^d(\mathrm{\Omega }^d)_h\right)\underset{j=1}{\overset{d}{}}\left(\text{mes}_1(\mathrm{\Omega })c_1|h_j|^\beta \right).$$

Recall that $`|h|=(_{j=1}^d|h_j|^2)^{1/2}`$, $`h^d`$ (we hope that denoting the Euclidean length of a vector and the absolute value of a number does not lead to confusion below). Note that

(3.26)
$$\underset{j=1}{\overset{d}{}}\left(\text{mes}_1(\mathrm{\Omega })c_1|h_j|^\beta \right)=\left(\text{mes}_1(\mathrm{\Omega })\right)^dc_1\underset{j=1}{\overset{d}{}}|h_j|^\beta +E(h_1,\mathrm{},h_d)$$

where the function $`E`$ has the property that it is a finite sum of terms each of which contains a factor $`|h_{k_1}|^\beta \mathrm{}|h_{k_p}|^\beta `$ for some $`1k_1<\mathrm{}<k_pd`$ and $`p2`$. Note that each such factor is $`O\left(|h|^{2\beta }\right)`$ for small $`|h|`$. (Indeed, we can write $`|h_1|^\beta |h_2|^\beta =|h|^{2\beta }(|h_1|/|h|)^\beta (|h_2|/|h|)^\beta |h|^{2\beta }`$ and for all other possible factors again use the estimate $`|h_j||h|`$.) Substituting (3.26) in (3.25) and returning to (3.23), we find

(3.27)
$$c_1\underset{j=1}{\overset{d}{}}|h_j|^\beta +O(|h|^{2\beta })\text{mes}_d\left(\mathrm{\Omega }^d(\mathrm{\Omega }^d)_h\right)c_2\underset{j=1}{\overset{d}{}}|h_j|^\beta +O(|h|^{2\beta })$$

for small enough $`|h|`$ (we have used that $`\text{mes}_d(\mathrm{\Omega }^d)=(\text{mes}_1(\mathrm{\Omega }))^d`$). We note finally that for any fixed $`\beta (0,1)`$ there exist $`C_1,C_2>0`$ so that for all $`h`$

(3.28)
$$C_1|h|^\beta \underset{j=1}{\overset{d}{}}|h_j|^\beta C_2|h|^\beta .$$

(To see this, set $`\stackrel{~}{h}=h/|h|`$ and note that we just have to prove that for some $`\stackrel{~}{C}_1,\stackrel{~}{C}_2>0`$, $`\stackrel{~}{C}_1_{j=1}^d|\stackrel{~}{h}_j|^\beta \stackrel{~}{C}_2`$ if only $`_{j=1}^d|\stackrel{~}{h}_j|^2=1`$. But this holds since the minimum and the maximum are attained at some points on the unit sphere.) Combining (3.27) and (3.28) completes the proof of Lemma 2.4.

Acknowledgments. The author would like to thank the following colleagues for useful discussions: A. Laptev for the suggestion to work on the Widom conjecture, Yu. Safarov for a simpler and more general proof of Theorem 2.1 than the original one in , S. Smirnov for the idea of the construction of the set in Lemma 2.4, and I. Klich, who represented the EE in a form amenable to the analysis related to the Widom conjecture (see ). The work in this paper was supported in part by the Royal Institute of Technology (KTH) in Stockholm, the Swedish Foundation for International Cooperation in Research and Higher Education (STINT) grant Dnr. PD2001–128, the NSF grant INT–0204308 U.S.–Sweden Collaboratiove Workshop on PDE’s and Spectral Theory, and the NSF grant DMS–0556049.


text:
# Analogy between a two-well Bose-Einstein condensate and atom diffraction

## I Introduction

The most common approach to the description of a trapped Bose-condensed gas is based on the mean-field approximation, which yields the Gross-Pitaevski equation for the macroscopic wave function. This wave function, which depends on the number of atoms, plays the role of the mode function for the Maxwell field. This approach is reliable when the condensate is trapped in a single quantum state in a potential well. However, when the condensate is separated into two or more parts, so that more than one quantum state is populated, the mean-field approach is not evidently justified. It has been shown by Javanainen and Yoo  that two originally separate parts of a condensate that are initially in a Fock state and that are brought to overlap will reveal an interference pattern that varies in position from one realization to another. This effect, which has also been observed experimentally  cannot be described by a single macroscopic wavefunction. A simple model for a condensate in a double potential well is defined by a field-theoretical Hamiltonian for a boson-Hubbard dimer , which can be expressed in terms of SU(2) angular momentum-type operators with a quadratic term. This latter term represents the interaction between atoms in a well. The mean-field approximation is basically equivalent to classical equations of motion for the expectation values of the SU(2) operators . The quantum regime has mainly been studied numerically, leading to collapse and revival , and to non-classical dynamics arising from the periodic modulation of the coupling between the wells . The formation of a two-well condensate by the raising of the barrier has been analyzed theoretically . The situation of a Bose-Einstein condensate (BEC) in a two-well trap is also studied experimentally .

A very similar Hamiltonian describes the situation of an atom diffracting from a standing-wave optical potential. This problem has received attention already in the early days of laser cooling . More recent work has developed the band structure of the energy spectrum , and a number of regimes have been distinguished that allow an analytical description . In a simple version of the model, the Hamiltonian is identical in form as in the two-well problem mentioned above. Now the quadratic term represent the kinetic energy of the atom. The only difference between the two cases is that the commutation rules for the operators in the diffraction case are slightly simplified compared to the case of SU(2) symmetry.

In this paper we discuss the analogy and the differences between these two systems. We point that a number of analytical solutions known for the diffraction problem can be carried over to the two-well system. The physics of these cases is discussed.

## II BEC in a double potential well

We consider a potential consisting of two wells. When the barrier between the wells is not too low, the ground state and the first excited state $`|g`$ and $`|e`$ of a single atom are well approximated as the even and odd superposition of the lowest bound states in the two wells. Therefore, these states can be described as

$$|g=\frac{1}{\sqrt{2}}(|1+|2);|e=\frac{1}{\sqrt{2}}(|1|2),$$
(1)
with $`|1`$ and $`|2`$ the localized states in either well. When the energy separation between the excited and the ground state is indicated as $`\mathrm{}\delta `$, the off-diagonal element of the one-particle Hamiltonian $`\widehat{H}_1`$ between the localized states is

$`1\left|\widehat{H}_1\right|2=\mathrm{}\delta /2.`$

At the low energies that are of interest here, the two particle interaction is well approximated by the standard contact potential $`U(\stackrel{}{r},\stackrel{}{r}^{})=(4\pi \mathrm{}^2a/m)\delta (\stackrel{}{r}\stackrel{}{r}^{})`$, with $`a`$ the scattering length. The second-quantized field operator is now

$$\widehat{\mathrm{\Psi }}(\stackrel{}{r})=\widehat{a}_g\psi _g(\stackrel{}{r})+\widehat{a}_e\psi _e(\stackrel{}{r})=\widehat{a}_1\psi _1(\stackrel{}{r})+\widehat{a}_2\psi _2(\stackrel{}{r}),$$
(2)
in terms of the wavefunctions $`\psi _i`$ and the annihilation operators $`\widehat{a}_i`$ of the single-particle states. The annihilation operators and the corresponding creation operators obey the standard bosonic commutation rules. The corresponding Hamiltonian is

$$\widehat{H}=𝑑\stackrel{}{r}\widehat{\mathrm{\Psi }}^{}(\stackrel{}{r})H_1\widehat{\mathrm{\Psi }}(\stackrel{}{r})+𝑑\stackrel{}{r}𝑑\stackrel{}{r}^{}\widehat{\mathrm{\Psi }}^{}(\stackrel{}{r})\widehat{\mathrm{\Psi }}^{}(\stackrel{}{r}^{})U(\stackrel{}{r},\stackrel{}{r}^{})\widehat{\mathrm{\Psi }}(\stackrel{}{r})\widehat{\mathrm{\Psi }}(\stackrel{}{r}^{}).$$
(3)
The wavefunctions $`\psi _1`$ and $`\psi _2`$ of the localized states have the same form, and we assume that they do not overlap. Then the interaction term can be expressed exclusively in the parameter $`\kappa `$ defined by

$$\mathrm{}\kappa =\frac{4\pi \mathrm{}^2a}{m}𝑑\stackrel{}{r}|\psi _1(\stackrel{}{r})|^4,$$
(4)
which measures the strength of the interatomic interaction. Performing the integrations in eq. (3) leads to the expression for the Hamiltonian

$$\widehat{H}=\frac{\mathrm{}\delta }{2}\left(\widehat{a}_1^{}\widehat{a}_2+\widehat{a}_2^{}\widehat{a}_1\right)+\frac{\mathrm{}\kappa }{2}\left(\widehat{a}_1^{}\widehat{a}_1^{}\widehat{a}_1\widehat{a}_1+\widehat{a}_2^{}\widehat{a}_2^{}\widehat{a}_2\widehat{a}_2\right),$$
(5)
where we took the zero of energy halfway the two energy levels of a single atom. This is also known as the boson-Hubbard dimer Hamiltonian .

The Hamiltonian (5) can also be expressed in terms of SU(2) operators by applying the standard Schwinger representation of two modes. This leads to the definition

$$\widehat{J}_0=\frac{1}{2}\left(\widehat{a}_1^{}\widehat{a}_1\widehat{a}_2^{}\widehat{a}_2\right),\widehat{J}_+=\widehat{a}_1^{}\widehat{a}_2,\widehat{J}_{}=\widehat{a}_2^{}\widehat{a}_1.$$
(6)
These operators are related to the Cartesian components of angular momentum by the standard relations $`\widehat{J}_\pm =\widehat{J}_x\pm i\widehat{J}_y`$, and $`\widehat{J}_0=\widehat{J}_z`$. They obey the commutation rules for angular momentum operators

$$[\widehat{J}_0,\widehat{J}_\pm ]=\pm \widehat{J}_\pm ,[\widehat{J}_+,\widehat{J}_{}]=2\widehat{J}_0,$$
(7)
which generate the SU(2) algebra. The Hamiltonian (5) can be rewritten in the form

$$\widehat{H}=\frac{\mathrm{}\delta }{2}(\widehat{J}_++\widehat{J}_{})+\mathrm{}\kappa \widehat{J}_0^2+\frac{\mathrm{}\kappa }{4}\left(\widehat{N}^22\widehat{N}\right),$$
(8)
with $`\widehat{N}=\widehat{a}_1^{}\widehat{a}_1+\widehat{a}_2^{}\widehat{a}_2`$ the operator for the total number of particles. Obviously, the Hamiltonian (8) commutes with $`\widehat{N}`$, and it is block-diagonal in the number of particles $`N`$. For each value of $`N`$, the Hamiltonian (8) can be expressed as

$`\widehat{H}_N+{\displaystyle \frac{\mathrm{}\kappa }{4}}(N^22N),`$

with the $`N`$-particle Hamiltonian

$$\widehat{H}_N=\frac{\mathrm{}\delta }{2}(\widehat{J}_++\widehat{J}_{})+\mathrm{}\kappa \widehat{J}_0^2,$$
(9)
where the operators are now restricted to the $`N+1`$ Fock states $`|n,Nn`$ with $`n=0,1,\mathrm{}N`$, with $`n`$ particles in well $`1`$, and $`Nn`$ particles in well $`2`$. In the language of angular momentum, this manifold of states corresponds to the angular-momentum quantum number $`J=N/2`$, and the $`2J+1`$ Fock states are eigenstates of $`\widehat{J}_0`$ with eigenvalue $`\mu =nN/2`$, with $`\mu =J,J+1,\mathrm{},J`$. Note that $`\mu `$ is half the difference of the particle number in the two wells. For an even number of particles, the angular-momentum quantum number $`J`$ as well as the ’magnetic’ quantum numbers are integer, whereas these number are half-integer in case of an odd number of particles. The action of the operators $`\widehat{J}_0`$ and $`\widehat{J}_\pm `$ on the Fock states has the well-known behavior

$$\widehat{J}_0|\mu =\mu |\mu ,\widehat{J}_+|\mu =f_{\mu +1}^\text{ }|\mu +1,\widehat{J}_{}|\mu =f_\mu ^\text{ }|\mu 1$$
(10)
with $`f_\mu ^\text{ }=\sqrt{\left(J+\mu \right)\left(J\mu +1\right)}`$. The $`\mu `$-dependence of the strength of the hopping operators $`\widehat{J}_\pm `$ reflects the bosonic accumulation factor, which favors the arrival of an additional bosonic atom in an already occupied state.

When the quadratic term in eq. (9) would be replaced by a linear term, the evolution would be a uniform rotation in the $`2J+1`$-dimensional state space with angular frequency $`\sqrt{\delta ^2+\kappa ^2}`$. The presence of the quadratic term makes the dynamics considerably more complex. Therefore we compare this dynamics with another well-known case in which a similar quadratic term appears.

## III Standing-wave diffraction of atoms

The translational motion of a two-level atom in a far detuned standing-wave light field is described by the effective Hamiltonian

$$\widehat{H}_d=\frac{\mathrm{}^2}{2m}\frac{^2}{z^2}\frac{\mathrm{}\omega _R^2}{\mathrm{\Delta }}\text{ }\mathrm{cos}^2kz,$$
(11)
with $`\mathrm{\Delta }=\omega _0\omega `$ the difference of the resonance frequency and the optical frequency, and $`\omega _R`$ the Rabi frequency of each of the travelling waves that make up the standing wave. The Hamiltonian takes a particularly simple form in momentum representation, since the kinetic-energy term is diagonal in momentum, and the potential energy changes the momentum by $`\pm 2\mathrm{}k`$. Therefore, we introduce momentum eigenstates $`|\mu `$ which have the momentum $`2\mu \mathrm{}k`$. Then apart from an irrelevant constant, the Hamiltonian (11) can be represented in the algebraic form

$$\widehat{H}_d=\frac{\mathrm{}\delta }{2}\left(\widehat{B}_++\widehat{B}_{}\right)+\mathrm{}\kappa \widehat{B}_0^2,$$
(12)
where $`\kappa =2\mathrm{}k^2/m`$ determines the kinetic energy term, and $`\delta =\omega _R^2/2\mathrm{\Delta }`$ the atom-field coupling. The operators occurring on the r.h.s. are defined by the relations

$$\widehat{B}_0|\mu =\mu |\mu ;\text{ }\widehat{B}_\pm |\mu =|\mu \pm 1.$$
(13)
They differ from the corresponding relations (10) in that now the strength of the hopping operators is uniform.

This Hamiltonian (12) has the same form as eq. (9), even though they describe completely different physical situations. The difference is mathematically characterized by the commutation relations. The SU(2) relations (7) are replaced by the simpler set

$$[\widehat{B}_0,\widehat{B}_\pm ]=\pm \text{ }\widehat{B}_\pm ,[\widehat{B}_+,\widehat{B}_{}]=0,$$
(14)
which is easily found from their explicit expressions (13). The two operators $`\widehat{B}_\pm `$ are found to commute. A result of this difference is that the state space in the two-well case has a finite dimension $`2J+1=N+1`$, whereas the momentum space has an infinite number of dimensions.

A mathematically identical set of operators occurs in the description of the dynamics of the Wannier-Stark system, consisting of a particle in a periodic potential with an additional uniform force . In that case, the eigenstates of $`\widehat{B}_0`$ represent the spatially localized Wannier states, rather than the momentum states.

We recall three approximate solutions of the evolution governed by the Hamiltonian (12), which are valid in different situations, and which allow analytical solutions.

The Raman-Nath regime is valid for interaction times that are so short that the atom has no time to propagate. Then the quadratic term in (12) can be neglected, and the evolution is determined by the atom-field coupling $`\delta (t)`$. The evolution operator is simply $`\widehat{U}=\mathrm{exp}[i\varphi (\widehat{B}_++\widehat{B}_{})/2]`$, where $`\varphi =𝑑t\delta (t)`$ is the integral of the coupling constant over the evolution period. The matrix elements of the resulting evolution operator for the pulse can be found by operator algebra in the form

$$\mu ^{}|\widehat{U}|\mu =i^{\mu ^{}\mu }J_{\mu ^{}\mu }(\varphi )$$
(15)
in terms of Bessel functions. For an initial state $`|\mu `$ with a well-determined momentum, the time-dependent state following the pulse can be expressed as

$$|\mathrm{\Psi }(t)\underset{\mu ^{}}{}e^{i\kappa t\mu ^2}|\mu ^{}\mu ^{}\left|\widehat{U}\right|\mu .$$
(16)
This leads to explicit analytical expressions for diffraction experiments . The probability of transfer of $`n`$ units of momentum is proportional to $`|J_n(\varphi )|^2`$.

The Bragg regime is valid when the coupling $`\delta `$ between neighboring momentum states is small compared to the kinetic-energy separation $`2\mathrm{}\kappa \mu `$ of the initial state $`|\mu `$ from its neighboring states $`|\mu +1`$ . This initial state leads to an oscillating time-dependent state between the two states $`|\mu `$ and $`|\mu `$ with the same kinetic energy

$$|\mathrm{\Psi }\left(t\right)=\mathrm{cos}\frac{\mathrm{\Omega }_\mu t}{2}\text{ }|\mu +i\mathrm{sin}\frac{\mathrm{\Omega }_\mu t}{2}\text{ }|\mu ,$$
(17)
apart from an overall phase factor. This can only occur when the momentum transfer $`2\mu `$ (in units of $`2\mathrm{}k`$) is an integer, which corresponds precisely to the Bragg condition. The Pendellösung frequency is given by $`\mathrm{\Omega }_\mu =\delta (\delta /2\kappa )^{2\mu 1}/\left[\left(2\mu 1\right)!\right]^2`$ . This expression is fully analogous to the effective Rabi frequency for a resonant multiphoton transition, with non-resonant intermediate states .

The regime of adiabatic coupling arises for a time-dependent atom-field coupling $`\delta (t)`$ that varies sufficiently slowly, so that an initial energy eigenstate remains an eigenstate. The adiabaticity condition in the present case reads

$$\frac{d\delta }{dt}\kappa \delta $$
(18)
When an atom passes a standing wave with a sufficiently smooth variation of the intensity, and the Bragg condition is fulfilled, the presence of two initially degenerate eigenstates $`|\pm \mu `$ leads to interference after the passage, which produces two outgoing beams. Because of the similarity between the two Hamiltonians (9) and (12), these well-known diffraction cases can be expected to have analogies in the dynamics of the two-well problem.

## IV Symmetry considerations of generic Hamiltonian

The Hamiltonians (9) and (12) can be represented in the generic form

$$\widehat{H}=\mathrm{}\delta \widehat{L}_x+\mathrm{}\kappa \widehat{L}_z^2,$$
(19)
with $`\widehat{L}_x=(\widehat{L}_++\widehat{L}_{})/2`$, $`\widehat{L}_z=\widehat{L}_0`$, where the operators $`\widehat{L}_i`$ represent $`\widehat{J}_i`$ or $`\widehat{B}_i`$, depending on the commutation rules and the corresponding algebra that they obey. In the two-well case, the eigenstates $`|\mu `$ of the operator $`\widehat{L}_z`$ represent number states in the two-well case, with the eigenvalue $`\mu `$ half the number difference between the wells. In the diffraction case, the states $`|\mu `$ are momentum eigenstates. In this latter case, the coupling between neighboring momentum states is independent of $`\mu `$ (eq. (13)), whereas in the two-well case the $`\mu `$-dependence of the hopping operator indicated in eq. (10) reflects the bosonic accumulation effect. A consequence of this is also that the Hamiltonian in the diffraction case couples an infinite number of states $`|\mu `$, whereas in the two-well case the number of coupled states has the finite value $`N+1`$. In the diffraction case we restrict ourselves to the situation that the Bragg condition is respected. Therefore, both in the diffraction case and in the two-well case $`\mu `$ attains either integer or half-integer values. The action of $`\widehat{L}_z`$ is the same in both cases.

The Hamiltonian (19) is invariant for inversion of $`\mu `$. In order to demonstrate this, we introduce the inversion operator $`\widehat{P}`$, defined by the relation $`\widehat{P}|\mu =|\mu `$. In the diffraction case, the operator $`\widehat{P}`$ corresponds to inversion of momentum, which does not change the kinetic energy. In the two-well case, the operator $`\widehat{P}`$ represents interchanging the particle numbers in the two wells, which has no effect on the interparticle interaction. The commutation rules of the inversion operator with the operators $`\widehat{L}_i`$ are specified by $`\widehat{P}\widehat{L}_z\widehat{P}=\widehat{L}_z`$, $`\widehat{P}\widehat{L}_\pm \widehat{P}=\widehat{L}_{}`$, so that $`\widehat{P}`$ inverts $`\widehat{L}_y`$ and $`\widehat{L}_z`$, and commutes with $`\widehat{L}_x`$. It follows that the Hamiltonian (19) commutes with $`\widehat{P}`$, so that it is invariant for inversion of $`\mu `$. Therefore the Hamiltonian has vanishing matrix elements between the even and the odd subspaces, which are the eigenspaces of $`\widehat{P}`$ with eigenvalue $`1`$ and $`1`$ respectively. For half-integer $`\mu `$-values, these spaces are spanned by the states

$$|\mu _+\frac{|\mu +|\mu }{\sqrt{2}};|\mu _{}\frac{|\mu |\mu }{\sqrt{2}};$$
(20)
for positive values of $`\mu .`$ In the case of integer $`\mu `$-values, the state $`|\mu =0`$ also belongs to the even subspace. The even and odd subspace evolve independently from one another. This symmetry property of $`H`$ depends on the fact that it is quadratic in the operator $`\widehat{L}_z`$.

The action of the quadratic term in the Hamiltonian (19) on the new basis is simply given by the relation $`\widehat{L}_z^2|\mu _\pm =\mu ^2|\mu _\pm `$. The action of the coupling term in the Hamiltonian can be expressed in a general form by introducing coefficients $`F_\mu `$ for non-negative values of $`\mu `$. In the case of the SU(2) algebra, we define $`F_\mu =f_\mu `$, whereas in the diffraction case we simply have $`F_\mu =1`$. The matrix elements of $`\widehat{L}_x`$ can be fully expressed in terms of the coefficients $`F_\mu `$ for positive $`\mu `$. Within the even or the odd subspace, the operator $`\widehat{L}_x`$ has off-diagonal matrix elements only between two states for which the values of $`\mu `$ differ by $`1`$, and we find

$${}_{\pm }{}^{}\mu +1\left|\widehat{L}_x\right|\mu _{\pm }^{}=\frac{1}{2}F_{\mu +1},$$
(21)
provided that the value of $`\mu `$ is positive. These matrix elements coincide with those on the basis of the states $`|\mu `$. For the state $`|\mu =0`$, which belongs to the even subspace of a manifold of states with integer $`\mu `$-values, the matrix element is

$${}_{+}{}^{}1\left|\widehat{L}_x\right|0=F_1/\sqrt{2}.$$
(22)
On the other hand, in a manifold of states with half-integer $`\mu `$-values, $`\widehat{L}_x`$ has a single non-zero diagonal element for $`\mu =1/2`$, that is given by

$${}_{\pm }{}^{}1/2\left|\widehat{L}_x\right|1/2_{\pm }^{}=\pm \text{ }F_{1/2}.$$
(23)
Hence, in the case of half-integer $`\mu `$-values, the Hamiltonian projected on the even and the odd subspace differ exclusively in the diagonal matrix element for $`\mu =\frac{1}{2}`$, for which we find

$${}_{\pm }{}^{}1/2\left|\widehat{H}\right|1/2_{\pm }^{}=\frac{\mathrm{}\kappa }{4}\frac{1}{2}\mathrm{}\delta F_{1/2}.$$
(24)
For integer values of $`\mu `$, the Hamiltonian for the odd subspace is identical to the Hamiltonian for the even subspace with $`\mu 1`$. The only difference is that the even subspace also contains the state $`|0`$, which is coupled to the other states by the matrix element

$${}_{+}{}^{}1\left|\widehat{H}\right|0=0\left|\widehat{H}\right|1_+=\mathrm{}\delta F_1/\sqrt{2.}$$
(25)
In both cases, the difference between the Hamiltonian parts on the even and odd subspaces are proportional to $`\delta `$. These differences are responsible for the energy splitting between the even and the odd energy eigenstates. Moreover, since these differences in the Hamiltonian parts occur for low values of $`\mu `$, we expect that the even-odd energy splittings get small for large $`\mu `$-values. This is confirmed by numerical calculations. In Figs. 1 and 2 we display the energy levels of the Hamiltonian, for a few values of $`\delta /\kappa `$, both for the double-well case (with $`N=100`$), and for the diffraction case. The energy levels are found to be alternatingly even and odd, with increasing energy. In the two-well case, the energy shifts and splittings due to the coupling are larger for the same value of $`\delta /\kappa `$ and the same value of $`\mu `$. This arises from the factor $`F_\mu `$, which is unity in the diffraction case, whereas in the two-well case it decreases from $`J=N/2`$ at $`\mu =0`$ to zero at $`\mu =J`$. In fact, the condition for weak coupling is that matrix elements coupling the states $`|\mu `$ and $`|\mu 1`$ are small compared with their unperturbed energy separation. This condition can be expressed as

$$\lambda _\mu =\frac{\delta }{2\kappa }\frac{F_\mu }{2\mu 1}<1.$$
(26)
In the two-well case, the lowest energy states start out to be nearly equidistant up to $`\mu `$-values where $`\lambda _\mu `$ approaches one.

## V Pendellősung oscillations

The energy splittings between the even and the odd eigenstates give rise to time-dependent states that oscillate between the states $`|\pm \mu `$. In the diffraction case, they correspond to the well-known Pendellősung oscillations in the Bragg regime. Here we show that similar oscillations can occur for the two-well problem, and we give an analytical estimation of the oscillation frequencies. For the generic Hamiltonian given by (19), the Bragg condition is fulfilled when the inequality (26) holds.

The energy differences between the even and odd states to lowest order in $`\lambda _\mu `$ can be found from the effective Hamiltonian for two degenerate states that are coupled via a number of non-resonant intermediate states. This situation occurs for the states $`|\pm \mu `$, with their $`2\mu 1`$ intermediate states. In this case, the intermediate states can be eliminated adiabatically, as demonstrated in Sec. 18.7 of ref. . The resulting effective Hamiltonian for these two states $`|\pm \mu `$ has an off-diagonal element that is the ratio between two products. The numerator contains the product of the successive $`2\mu `$ matrix elements $`\mathrm{}\delta F_\mu ^{}/2`$ of the Hamiltonian coupling neighboring states, and the denominator is the product of the $`2\mu 1`$ unperturbed energy differences of the degenerate states $`|\pm \mu `$ with the successive intermediate states. In the diffraction case, this result coincides with the calculation given in ref. , which was obtained by diagonalizing a tridiagonal matrix and keeping only the lowest order in $`\delta /\kappa `$.

Generalizing this result to the present case of the two states $`|\pm \mu `$, we find that the effective Hamiltonian has the diagonal element

$$\pm \mu \left|\widehat{H}_{eff}\right|\pm \mu =\mathrm{}\kappa \mu ^2$$
(27)
and the off-diagonal element

$$\mu \left|\widehat{H}_{eff}\right|\pm \mu =\mathrm{}\mathrm{\Omega }_\mu /2,$$
(28)
with $`\mathrm{\Omega }_\mu `$ an effective oscillation frequency given by

$$\mathrm{\Omega }_\mu =\left(1\right)^{2\mu +1}\frac{1}{2^{2\mu 1}}\frac{\delta ^{2\mu }}{\kappa ^{2\mu 1}}\frac{1}{^{\left[\left(2\mu 1\right)!\right]^2}}F.$$
(29)
The factor $`F`$ is just the product of the coefficients $`F_\mu `$ successively coupling the states intermediate between $`|\mu `$ and $`|\mu `$. In the diffraction case, we simply have $`F=1`$, whereas in the case of SU(2) symmetry, applying to the double well we find

$$F=\frac{\left(J+\mu \right)!}{\left(J\mu \right)!}$$
(30)
These expressions are valid both for integer and half-integer values of $`\mu `$. The eigenstates of the effective Hamiltonian are the even and odd states, and the eigenvalue equations are $`\widehat{H}_{eff}|\mu _\pm =\left(\mathrm{}\kappa \mu ^2\mathrm{}\mathrm{\Omega }_\mu /2\right)|\mu _\pm `$. For integer values of $`\mu `$, the frequency $`\mathrm{\Omega }_\mu `$ is negative, so that the even states $`|\mu _+`$ are shifted upwards, and the odd states are shifted downwards in energy. The opposite is true for half-integer values of $`\mu `$. In both cases, the ground state is even, and the energy eigenstates for increasing energy are alternatingly even and odd. In view of the results of the numerical calculation mentioned above, one may expect that this alternating behavior of the even and odd eigenstates is valid for all finite values of the ratio $`\delta /\kappa `$.

For an initial state $`|\mu `$, this effective Hamiltonian leads to a time-dependent state that is given by (17), apart from an irrelevant overall phase factor. This shows that the oscillating solution (17) corresponding to the Bragg regime of diffraction can be generalized to the case of a condensate in a double well. The same expression (17) remains valid, while the oscillation frequency $`\mathrm{\Omega }_\mu `$ is determined by eqs. (29) and (30). This describes a state of the condensate atoms in the double well in the weak-coupling limit. In this case, the state oscillates between the Fock states $`|n_1,n_2=|N/2+\mu ,N/2\mu `$ and $`|n_1,n_2=|N/2\mu ,N/2+\mu `$.

Obviously, when the initial state is given by $`|\mu _\pm `$, the system is in a stationary state, and no oscillations occur. In this case, Pendellősung oscillations can still be induced by including in the Hamiltonian a term that is linear in $`\widehat{L}_z`$. In the diffraction case, there is no obvious physical realization of such a term. For the Wannier-Stark system, where the quadratic term in $`\widehat{L}_z^2`$ is absent, the linear term can be realized by imposing a uniform force, which gives rise to Bloch oscillations . In the case of the BEC in a double well a term $`\mathrm{}\xi \widehat{L}_z/2`$ in the Hamiltonian can be realized by imposing an energy difference $`\mathrm{}\xi `$ between the single-particle ground states in the two wells. When this term is periodically varying, it can be used for coherent control of the condensate . The additional term couples the even and odd subspaces, thereby breaking the symmetry opf the Hamiltonian. On the basis of the states $`|\mu _\pm `$ the effective Hamiltonian attains the off-diagonal element

$${}_{\pm }{}^{}\mu \left|\widehat{H}_{eff}\right|\mu _{}^{}=\mathrm{}\xi \mu /2.$$
(31)
When we assume that both $`\delta `$ and $`\xi `$ are small compared with the splitting due to the interparticle interaction $`\kappa `$, so that we remain in the Bragg regime, the two states $`|\pm \mu `$ remain decoupled from the other number states, and we have an effective two-state system. In practice, the parameter $`\xi `$ can be easily controlled, so that many effects of two-state atoms  can also realized for these two states. For example, in analogy to the excitation of ground-state by an adiabatic sweep across the resonance, one could create an effective transfer from the state $`|\mu `$ to the state $`|\mu `$ by varying the parameter $`\xi `$ adiabatically from a positive to a negative value that is large compared to $`\mathrm{\Omega }_\mu `$. This gives an effective collective transfer of $`n=2\mu `$ atoms from one well to the other one.

## VI Time-dependent coupling

When the coupling $`\delta (t)`$ varies with time, the time-dependent eigenstates of the Hamiltonian are coupled to each other. The eigenstate that correlates in the limit $`\delta 0`$ to the state $`|\mu _\pm `$ is denoted as $`|\phi _\mu ^\pm `$. Note that even eigenstates are only coupled to other even eigenstates, and odd eigenstates to odd eigenstates. The coupling results from the time dependence of the eigenstates. In fact, the term in the Schrōdinger equation coupling $`|\phi _\mu ^\pm `$ to $`|\phi _\nu ^\pm `$ is proportional to

$$\phi _\nu ^{\pm \text{ }}\left(t\right)\left|\frac{d}{dt}\right|\phi _\mu ^\pm (t)=\phi _\nu ^{\pm \text{ }}\left(t\right)\left|\widehat{L}_x\right|\phi _\mu ^{\pm \text{ }}\left(t\right)\frac{\mathrm{}\stackrel{.}{\delta }\left(t\right)}{E_\nu ^\pm E_\mu ^\pm };\text{ }\mu \nu .$$
(32)
This coupling is ineffective in the case that the r.h.s. of eq. (32) is small compared with $`(E_\nu ^\pm E_\mu ^\pm )/\mathrm{}`$. In this case, an initial eigenstate remains an eigenstate at all times. This is the standard case of adiabatic following, which has been discussed in the diffraction case . Since within the even or the odd subspace there are no degeneracies, the dynamics of adiabatic following is particularly simple. When the coupling coefficient $`\delta `$ is smoothly switched on, with the system initially in the state $`|\mu =(|\mu _++|\mu _{})/\sqrt{2}`$, the time-dependent state is obviously

$$|\mathrm{\Psi }(t)=e^{i\vartheta (t)}\left(|\phi _\mu ^+e^{i\eta (t)/2}+|\phi _\mu ^{}e^{i\eta (t)/2}\right)/\sqrt{2},$$
(33)
with $`\vartheta (t)=^t𝑑t^{}\left(E_\mu ^+(t^{})+E_\mu ^{}(t^{})\right)/2\mathrm{}`$ the average phase, and $`\eta (t)=^t𝑑t^{}\left(E_\mu ^+(t^{})E_\mu ^{}(t^{})\right)/\mathrm{}`$ the accumulated phase difference of the two eigenstates. In a time interval that the coupling $`\delta `$ is constant, the phase difference $`\eta (t)`$ increases linearly with time, and the state (33) gives rise to expectation values oscillating at the single frequency $`\left(E_\mu ^+(t^{})E_\mu ^{}(t^{})\right)/\mathrm{}`$. When the coupling is switched off again, the phase difference approaches a constant limiting value $`\overline{\eta }=\eta \left(\mathrm{}\right)`$. The state (33) at later times corresponds to a linear superposition of the states $`|\pm \mu `$ proportional to $`|\mu \mathrm{cos}(\overline{\eta }/2)+|\mu \mathrm{sin}(\overline{\eta }/2)`$. Again, as we see, this effect that is known in the diffraction case also has a counterpart for the double-well problem, where adiabatic switching of the coupling between the wells leads to a linear superposition of the Fock states $`|n_1,n_2=|N/2+\mu ,N/2\mu `$ and $`|n_1,n_2=|N/2\mu ,N/2+\mu `$. By proper tailoring of the pulse, the final state can be made to coincide with either one of these Fock states, or with the even state $`|\mu _+`$ or with the odd state $`|\mu _{}`$.

In contrast, when the coupling term $`\delta (t)`$ has the form of a short pulse around time $`0`$, such that the action of the quadratic term can be neglected during the pulse, the initial state $`|\mu `$ couples to all other states $`|\mu ^{}.`$ The state vector has exactly the same form (16) as for diffraction in the Raman-Nath regime. For the two-well problem, the evolution operator takes the form $`\widehat{U}=\mathrm{exp}(i\varphi \widehat{L}_x)`$, with $`\varphi =𝑑t\delta (t)`$, which has matrix elements that can be expressed in the Wigner rotation matrices  by

$$\mu ^{}\left|\widehat{U}\right|\mu =i^{\mu ^{}\mu }d_{\mu ^{}\mu }^J(\varphi ),$$
(34)
with $`J=N/2`$. A comparison with Eq. (15) shows that for the two-well-problem, the Wigner functions play the same role as the Bessel functions in the diffraction case.

In Fig. 3 we plot the energy difference $`E_\mu ^+E_\mu ^{}`$ between the even and odd eigenstate in the two-well case, for $`N=100`$, and for a few values of $`\delta /\kappa `$. The splittings decrease monotonously for increasing quantum number $`\mu `$.

## VII Conclusion

In this paper we have analyzed both the similarity and the difference between the dynamical behavior of atom diffraction from a standing wave and a Bose-Einstein condensate in a double-well potential. In both cases, the Hamiltonian is given by the generic form (19), the only difference being in the commutation rules for the operators $`\widehat{L}_i`$. with $`i=x,y,z`$. Well-known diffraction phenomena as Pendellősung oscillations between opposite momenta in the case of Bragg diffraction, and the result of adiabatic transitions between momentum states have counterparts in the behavior of the atom distribution over the two wells, in the case that the coupling between the wells is weak compared to the interatomic interaction or slowly varying with time. A common underlying reason for these effects is the symmetry of the Hamiltonian for inversion $`\mu \mu `$, and the energy splitting between even and odd states arising from the coupling term. In these cases, effective coupling occurs between the states $`|n_1,n_2`$ and $`|n_2,n_1`$ with opposite imbalance between the particle numbers in the two wells. These states are coupled without population of the intermediate states, so that a number of $`n_1n_2`$ particles oscillate collectively between the two wells. The interparticle interaction is essential for this effect to occur. A simple analytical expression is obtained for the Pendellősung frequency. An initial state $`|n_1,n_2`$ with a well-determined number of atoms in each well can be transferred to a linear superposition of $`|n_1,n_2`$ and $`|n_2,n_1`$, which is a highly entangled state of the two wells. A similar analogy is obtained to diffraction in the Raman-Nath regime. For the double-well problem this requires that the coupling is sufficiently short to ignore dynamical effect of the atomic interaction during the coupling. The well-known diffraction pattern in terms of the Bessel function is replaced by elements of theWigner rotation matrix for the double well. These effects do not show up in the mean-field approximation, where the Gross-Pitaevski equation holds.

###### Acknowledgements.

This work is part of the research program of the “Stichting voor Fundamenteel Onderzoek der Materie” (FOM).