text:
# On the structure of the Schrödinger propagator

## 1. Introduction

Let us consider the Schrödinger initial value problem for a particle moving in curved space with metric $`g`$

(1)
$$\left(D_t+\frac{1}{2}\mathrm{\Delta }+V\right)\psi (z,t)=0,\psi (0,)=\psi _0,$$

with $`D_t=i_t`$ and $`\mathrm{\Delta }`$ the nonnegative Laplace-Beltrami operator

$$\frac{1}{\sqrt{g}}_{z^i}g^{ij}\sqrt{g}_{z^j},$$

and where $`V`$ is a smooth, real-valued potential function. The solution is given in terms of functional calculus by the formula

$$\psi (t,)=e^{itH}\psi _0,H=\frac{1}{2}\mathrm{\Delta }+V,$$

and the operator $`e^{itH}`$ (or its kernel) is called the *propagator*, or fundamental solution. On flat $`^n`$ with $`V=0,`$ there is an explicit formula for the propagator for (1): its Schwartz kernel is

(2)
$$K(z,w,t)=(2\pi it)^{n/2}e^{i\left|zw\right|^2/2t}.$$

This may also be thought of as the solution of (1) with initial data the delta function at $`w`$ (the initial value problem makes sense for any tempered distribution as initial data).

This solution exhibits some peculiar properties, from the point of view of propagation phenomena. Fixing $`w=w_0^n`$, we find that for any $`t>0,`$ $`K(t,z,w_0)`$ is *smooth*. Hence the initial delta-function singularity at $`z=w_0`$ apparently disappears. Additionally, since the propagator is, by self-adjointness of $`\mathrm{\Delta },`$ unitary on $`L^2,`$ we can reverse this process: If we take

$$\psi _0=e^{i\lambda \left|z\right|^2/2+\xi z}$$

as smooth initial data for a solution to (1), then at $`t=\lambda ^1`$ the solution develops a delta-function singularity, located at $`z=\xi /\lambda .`$ One can see this either by explicitly convolving with $`K(z,w,t)`$ and doing a Gaussian integral, or by noting that this initial data is nothing but a multiple of a time-translated version of the fundamental solution.

The upshot, then, is that singularities to solutions of the Schrödinger equation can both appear and disappear. In this paper, we address these phenomena not just on $`^n,`$ but more generally on curved space. The basic questions are where do singularities go when they disappear, and, conversely, what causes their appearance? (These questions are based on the idea that, in evolution described by a unitary group, things should not “disappear” and “appear,” but rather be transformed into something more or less equivalent.) The most powerful tool for answering propagation questions is to understand the kernel of the propagator: a sufficiently precise understanding of it, particularly its asymptotics at infinity, will allow us to answer both questions. We describe a generalization of the formula (2) and an interpretation thereof which enables us to describe the formation and disappearance of singularities. We should emphasize that by a singularity at time $`t`$ we mean a point in the *wavefront set* of $`\psi (t,)`$ in the sense of Hörmander . We recall that a point in the wavefront set of a distribution is an element of the unit cosphere bundle, $`(z,\widehat{\zeta })`$ with $`|\widehat{\zeta }|=1`$, which intuitively describes an infinitesimal wave located at $`z`$ with wavefronts normal to $`\widehat{\zeta }`$.

This note is intended as a “user’s guide” to the authors’ more technical paper  which describes both a parametrix construction for the Schrödinger propagator and, as a corollary, a full propagation of singularities theorem answering the two questions posed above.

Much has long been known about the structure of the propagator on $`^n`$ with nonzero potentials $`V;`$ indeed a number of rather precise parametrix constructions exist (among others, those of Fujiwara , Zelditch , Trèves , Yajima ).

On curved space, on the other hand, almost nothing was known about the propagator until comparatively recently. The first variable-coefficient results were those of Kapitanski-Safarov , who showed that in the case of a compactly-supported metric perturbation of $`^n`$ with *no trapped geodesics* the kernel of the propagator is smooth for all $`t>0.`$ The same authors subsequently constructed a parametrix , albeit without the control at infinity which will turn out to be essential for the purposes at hand. At around the same time, Craig-Kappeler-Strauss proved the first result about *microlocal* regularity of solutions to (1). Loosely speaking, they showed that on asymptotically Euclidean space, if the initial data $`\psi _0`$ is a Schwartz function in a conic microlocal neighborhood of a backward geodesic passing through a point $`(z,\widehat{\zeta })S^{}^n,`$ then $`(z,\widehat{\zeta })\mathrm{WF}\psi (t)`$ for all $`t>0.`$ In particular, let $`\chi (z)`$ denote a cutoff function supported in a positive cone near infinity. Assume that $`\chi (z)\psi _0𝒮.`$ Now let $`\gamma (s)`$ be any geodesic so that $`\gamma (s)\mathrm{supp}\chi `$ for all $`s<<0.`$ We conclude that $`(\gamma (s),g_{ij}(\gamma ^{})^j(s))\mathrm{WF}\psi (t,z)`$ for any fixed $`t>0.`$ Thus a single hypothesis gives regularity along the (co-)tangents to a whole *pencil* of geodesics emanating from $`\mathrm{supp}\chi `$ for all $`t>0.`$ In Euclidean space, this yields regularity along the tangents to all lines lying in a pencil of directions, and thus constrains the direction in which singularities of $`\psi `$ can lie.

The second author  refined the result of Craig-Kappeler-Strauss by introducing the *quadratic wavefront set* “at infinity,” measuring the quadratic oscillation of a distribution111 For example, in the case of a distribution $`e^{i\varphi (z)},`$ where $`\varphi `$ is homogeneous of degree two, hence determined by a function $`\stackrel{~}{\varphi }`$ on $`S^{n1}`$, the quadratic wavefront set is essentially the graph of $`\stackrel{~}{\varphi }`$ over the sphere at infinity.. It is analogous to the *scattering wavefront set* previously introduced by Melrose  to describe linear oscillations. In  conditions were given, in terms of the quadratic scattering wavefront set, that constrain not only the directions in which singularities can appear, but also the *times* at which they can appear. The actual locations, however, remain mysterious from this point of view. Theorems such as these, which determine $`\zeta `$ and $`t`$ but not $`z`$ in the wavefront set $`(z,\zeta )\mathrm{WF}\psi (t)`$ have been called *microglobal results* .

The quadratic-scattering wavefront set results of  have recently been extended, using a rather different set of tools, to the analytic category by Robbiano-Zuily ; in this setting, even defining the quadratic scattering wavefront set involves an appropriate two-parameter version of the FBI transform, rather than the pseudodifferential methods employed in .

The first author thanks the Australian Research Council for its support, through a Fellowship and a Linkage grant, of this research. The second author acknowledges the support of the National Science Foundation, through grants DMS-0100501 and DMS-0323021.

## 2. The geometry

The results of  hold for a rather general class of manifolds with large conic ends, known as *scattering manifolds*, introduced by Melrose . However for simplicity we will restrict ourselves here to a sub-class consisting of asymptotically Euclidean spaces. Let $`z`$ be a Euclidean coordinate and let

$$\theta =\frac{z}{\left|z\right|},r=\left|z\right|$$

be polar coordinates. We will assume that our metric is smooth and has the form

(3)
$$g=\underset{i=1}{\overset{n}{}}(dz^i)^2+h,h=\frac{mdr^2}{r}+\frac{k_{ij}(r^1,\theta )dz^idz^j}{r^2}\text{ for }r0,$$

where $`m`$ is a constant and $`k_{ij}`$ is a $`𝒞^{\mathrm{}}`$ function of its arguments, i.e. has an asymptotic expansion (Taylor series) in descending powers of $`r`$.

We further make the following crucial nontrapping assumption222It is actually not necessary to make this assumption, but if we do not then the results only apply in the non-trapping part of phase space. for $`g`$:

(4)
$$\text{For any geodesic }\gamma (t),\underset{t\pm \mathrm{}}{lim}r(\gamma (t))=\mathrm{}.$$

As for the potential $`V`$, we assume $`V𝒞^{\mathrm{}}(^n;)`$ and for $`r0,`$

(5)
$$V=\frac{c}{r}+\frac{\stackrel{~}{V}(r^1,\theta )}{r^2}$$

with $`c`$ a constant and $`\stackrel{~}{V}`$ a $`𝒞^{\mathrm{}}`$ function of its arguments. If $`m`$ in (3) and $`c`$ in (5) both vanish, then $`H`$ is said to be *short-range*, otherwise *(gravitational) long-range*.

We henceforth denote the Hamiltonian

$$H=\frac{1}{2}\mathrm{\Delta }+V,$$

hence the propagator is $`e^{itH}.`$

## 3. The form of the propagator

In order to motivate our results about the Schwartz kernel of the propagator, let us re-examine the special form (2) of the Euclidean one. If we introduce polar coordinates in the $`w`$ variable, we have

$$K(t,r,\theta ,z)=e^{ir^2/2t}\left(ae^{iz\theta r/t}\right)$$

where $`a=(2\pi it)^{n/2}e^{iw^2/2t}.`$ We have factored $`K`$ into this form for several reasons. First, we are considering $`K`$ as a function of $`r,\theta `$ alone, with $`t>0`$ and $`z`$ fixed. Hence $`a`$ is, from this point of view, constant. Second, while $`K`$ is a rather uninteresting distribution from the point of view of wavefront set, it is certainly not a Schwartz function, owing to its oscillatory behavior at infinity. We have chosen to exhibit this oscillatory behavior by separating out the leading order factor $`e^{ir^2/2t},`$ from the milder, plane wave oscillation of $`e^{iz\theta r/t}.`$ Recall now that part of our goal in constructing the propagator is to understand the fate of the delta-function singularity launched from the point $`z^n.`$ From this point of view, the leading order term $`e^{ir^2/2t}`$ is useless: it retains no information about where the initial delta function lay, and merely records, in its frequency $`t^1`$, the elapsed time. By contrast, the plane wave oscillation term is of great interest: we can recover $`z`$ from $`e^{iz\theta r/t}.`$ Finally, note that $`t`$ appears in the phase in a very simple way.

Since the quadratic term is of little interest, we will separate it explicitly in our formula for the propagator. Thus, for $`t0,`$ and for $`H`$ short-range, let

$$W_t=e^{ir^2/2t}e^{itH}.$$

In the Euclidean case, this is a constant multiple of a plane wave $`e^{iz\theta r/t}.`$ Fourier transforming in $`w=r\theta ,`$ then, gives a delta distribution $`\delta (zw)`$. This turns out to be a rather general phenomenon.

Let $``$ denote the Fourier transform and let $`\chi 𝒞_c^{\mathrm{}}(^n).`$ One of the main results from  can be expressed as

###### Theorem 1.

Suppose $`H`$ is short-range and $`t0`$. Then the operator

$$W_t\chi $$

is a classical Fourier integral operator of order $`0`$ on $`^n`$ associated to a canonical transformation of $`S^{}^n`$.

*Remark.* The point of multiplying on the right by $`\chi `$ is to localize the right spatial variable to a compact set. Theorem 1 is essentially concerned with the behaviour of the propagator when the left variable approaches infinity. What happens as both variables independently approach infinity is more complicated.

Let $`Q`$ denote the Fourier integral operator of Theorem 1, and $`\gamma `$ the contact transformation. Then a standard property of FIOs  is that $`Q`$ moves wavefront set according to $`\gamma `$:

$$\mathrm{WF}(Qf)\gamma (\mathrm{WF}f).$$

It is now easier to see why the propagator creates and destroys wavefront set: can can write $`e^{itH}\chi =e^{ir^2/2t}^1Q`$. Thus $`Q`$ moves wavefront set around, but $`^1`$ kills it (if it is compactly supported). So a better way to think of the above theorem is that $`W_t`$ maps wavefront set to “Fourier transformed wavefront set.”

In the gravitational long-range case, we need to modify the radial variable slightly. Let

(6)
$$\stackrel{~}{r}=r+\frac{m}{2}\mathrm{log}r,$$

and define

$$W_t=e^{i\stackrel{~}{r}^2/2t}e^{itH}.$$

This modification is familiar in, for example, the structure of generalized eigenfunctions or of Dollard wave operators for the Schrödinger operator with Coulomb potential , . Then $`W_t\chi `$ is a quasi-classical333*Quasi-classical* here means that the symbol $`a(x,y,\theta )`$ has an expansion that includes log terms as well as powers of $`\theta `$. Fourier integral operator of order zero.

To understand the canonical relation of Theorem 1 will require understanding the long-time limit of geodesic flow. We begin, however, by clarifying the action of $`W_t`$ itself on singularities of distributions.

## 4. Scattering wavefront set

We have seen that in order to describe the mapping properties of the propagator on wavefront set, it is helpful to keep track of Fourier transformed wavefront set. The wavefront set of a tempered distribution on $`^n`$ is a closed subset of $`S^{}^n;`$ it is convenient for our purposes to identify this space with the product $`^n\times S^{n1}.`$

Fourier transforming a compactly supported distribution with nonempty wavefront set—a delta-function for instance—yields a smooth function with oscillation at infinity—e.g. a plane wave. In tracking where the singularity has gone under Fourier transform, it is therefore helpful to introduce a wavefront set that measures oscillation at infinity. On $`^n,`$ we simply use the Fourier transform to do this.

###### Definition 2.

The *scattering wavefront set* of a distribution $`u𝒮^{}(^n)`$ is the closed subset

$$\mathrm{WF}_{\mathrm{sc}}uS_{\widehat{z}}^{n1}\times _\zeta ^n$$

given by

$$(\widehat{z},\zeta )\mathrm{WF}_{\mathrm{sc}}u(\zeta ,\widehat{z})\mathrm{WF}(u).$$

So, for instance,

$$\mathrm{WF}_{\mathrm{sc}}e^{i\xi z}=\{(\widehat{z},\xi ):\widehat{z}S^{n1}\}$$

captures the frequency of plane wave oscillation.

###### Remark.

The scattering wavefront set was introduced by Melrose  in the more global context of scattering manifolds, where the definition is more subtle. Melrose’s definition encompasses the set defined above, which we think of as a subset of an appropriately scaled cotangent bundle at infinity, and the ordinary wavefront set inside the cosphere bundle, as well as a third component which interpolates between the two, and is a subset, in our non-invariant notation, in $`S_{\widehat{z}}^{n1}\times S_{\widehat{\zeta }}^{n1}`$ (the cosphere bundle at infinity).

The *quadratic-scattering wavefront set* of  can be defined quite similarly: again a subset of $`S^{n1}\times ^n,`$ it can be defined by

$$\mathrm{WF}_{\mathrm{qsc}}u=\mathrm{WF}_{\mathrm{sc}}\stackrel{~}{u}$$

where $`\stackrel{~}{u}`$ is the distribution defined by

$$\stackrel{~}{u}(z)=u(z/\sqrt{\left|z\right|}).$$

Theorem 1 now implies that $`W_t=e^{ir^2/2t}e^{itH}`$ maps scattering wavefront set to ordinary wavefront set, and vice versa. In particular, given the non-invariance of the Fourier transform, it is best from a geometrical point of view to think of $`W_t`$ as a “scattering Fourier integral operator” with a wavefront relation interchanging $`^n\times S^{n1}`$ and $`S^{n1}\times ^n.`$

## 5. The canonical relation

The canonical relation of $`W_t`$ as a scattering FIO is related to the limit of geodesic flow. Given $`(z,\widehat{\zeta })S^{}^n^n\times S^{n1}`$ we let $`\gamma (t)`$ be the unit speed geodesic with $`\gamma (0)=z`$, $`(\gamma ^{}(0))^i=g^{ij}\widehat{\zeta }_j,`$ and define (in the short range case444In the long range case there is a logarithmic divergence in $`limt|\gamma (t)|`$ which needs to be removed. We omit the details.)

(7) $`S_f(z,\widehat{\zeta })`$ $`=(\theta ,\xi )S^{n1}\times ^n,\text{with }\xi =\lambda \theta +\mu ,`$
$`\theta `$ $`=\underset{t\mathrm{}}{lim}{\displaystyle \frac{\gamma (t)}{|\gamma (t)|}},`$
$`\lambda `$ $`=\underset{t\mathrm{}}{lim}t\left|\gamma (t)\right|`$
$`\mu `$ $`=\underset{t\mathrm{}}{lim}\left|\gamma (t)\right|\left(\theta {\displaystyle \frac{\gamma (t)}{\left|\gamma (t)\right|}}\right).`$
We also define $`S_b(z,\widehat{\zeta })=S_f(z,\widehat{\zeta })`$. These are the forward and backward sojourn relations, respectively. We interpret the components of these maps as follows: $`\theta `$ is the asymptotic direction of the geodesic, $`\lambda `$ is the “sojourn time,” a measure of how long the geodesic lingers in the finite part of $`^n`$ before heading off to infinity, and $`\mu `$ measures the angle of contact of the geodesic with the sphere at infinity, or, equivalently, distinguishes different geodesics among the pencil of all geodesics with the same asymptotic direction.

We may endow $`^n\times S^{n1}`$ with a contact structure using the canonical one-form on $`S^{}^n;`$ by switching coordinates, as in the definition of scattering wavefront set, we may thus endow $`S^{n1}\times ^n`$ with a contact structure.

###### Proposition 3.

The maps

$$S_f,S_b:^n\times S^{n1}S^{n1}\times ^n$$

are contact diffeomorphisms.

Hence $`S_f`$ and $`S_b`$ are eligible to be quantized to scattering Fourier integral operators.

###### Theorem 4.

The canonical relation of $`W_t`$ is $`\left|t\right|^1S_f`$ for $`t<0`$ and $`\left|t\right|^1S_b`$ for $`t>0`$, with the scaling acting in the fiber variable.

## 6. A sketch of the construction

In  a result considerably more detailed than Theorem 1 is proven: it is shown that $`W_t`$ is a *scattering-fibered Legendrian distribution* in both space and time variables simultaneously. Legendrian distributions are a class of distributions introduced by Melrose-Zworski in scattering theory ; they are given by oscillatory integrals and on $`^n`$ are essentially the same as Fourier transforms of Hörmander’s Lagrangian distributions. The scattering-fibered Legendrians are a refinement introduced by Hassell-Vasy . This finer characterization of $`W_t`$ amounts to the statement that it is a linear combination of distributions of the form

(8)
$$t^{\frac{n}{2}\frac{k}{2}}_{U^k}a(t,r^1,\theta ,z,v)e^{i\varphi (r^1,\theta ,z,v)r/t}𝑑v$$

with $`a`$ and $`\varphi `$ smooth in the short-range case (and having expansions in the system $`r^n(\mathrm{log}r)^k`$ for $`kn`$ in general), and with $`\varphi `$ satisfying a non-degeneracy condition; see  for more details. Note the special role that $`t`$ plays in the phase. All the geometric information is, as usual, encoded in the phase function $`\varphi .`$

The main step in the proof is the construction of a parametrix for the propagator in the class of scattering-fibered Legendrians. One begins this process for $`t`$ near zero near the diagonal of $`^n\times ^n`$ (and within the support of $`\chi `$). Here an ansatz for the propagator is the WKB expression

(9)
$$t^{n/2}e^{i\mathrm{\Phi }(z,w)/t}\underset{j0}{}t^ja_j(z,w).$$

Solving for the phase in the usual way gives the eikonal equation

(10)
$$\mathrm{\Phi }=\frac{1}{2}|_z\mathrm{\Phi }|^2$$

for $`\mathrm{\Phi }`$, which has a smooth solution $`\mathrm{\Phi }=\frac{1}{2}d_g(z,w)^2`$, where $`d_g`$ is the distance with respect to the Riemannian metric $`g`$. This ansatz cannot be used for $`z`$ outside the injectivity radius of $`w`$, but a more complicated WKB-type ansatz

(11)
$$t^{n/2k/2}_^ke^{i\mathrm{\Phi }(z,w,v)/t}\underset{j0}{}t^ja_j(z,w,v)dv$$

remains valid for $`z`$ in any given compact set. The main problem is to write down a suitable ansatz encapsulating the asymptotics as $`|z|\mathrm{}`$.

In general, one solves a nonlinear first order PDE such as (10) by the method of characteristics. In this case the characteristics are given by curves

$$s(z=\gamma (s),\widehat{\zeta }_i=g_{ij}(\gamma ^{}(s))^j,t=0,\tau =s^2/2)$$

where $`\gamma `$ is the arc-length parametrized geodesic starting from $`(w,\widehat{\xi })S_w^{}^n,`$ and $`\tau `$ is the dual variable to $`t`$. The set of all such geodesics sweeps out a submanifold $`L`$ of $`_z^n\times _\zeta ^n\times _\tau `$ which remains smooth beyond the injectivity radius. It is a Legendrian submanifold with respect to a naturally defined contact structure on $`_z^n\times _\zeta ^n\times _\tau `$. If the projection of $`L`$ to the $`z`$ variable is a diffeomorphism, then one can write $`\tau =\mathrm{\Phi }(z)`$ and this determines the phase function in (9). When this is not true, then one has to use the more complicated expression (11), where one requires $`k`$ extra variables in order to write $`\tau `$ as a function of $`z`$ and $`v`$ if the null space of the differential of the projection to $`_z^n`$ has dimension $`k`$.

Along the geodesic, the form (3) of the metric implies (in the short-range case) that

(12)
$$r(\gamma (s))=s+\mathrm{\Sigma }(w,\widehat{\xi })+O(s^1),\zeta (\gamma (s))=\frac{\gamma (s)}{|\gamma (s)|}+O(s^1).$$

Hence $`\tau (\gamma (s))=r^2/2+r\mathrm{\Sigma }(w,\widehat{\xi })+O(1)`$. Recall that we are interested in the phase of the propagator after an $`e^{ir^2/2t}`$ factor has been stripped out. Hence defining $`\varphi =\mathrm{\Phi }r^2/2`$, we find that $`\varphi r\mathrm{\Sigma }(x,\widehat{\xi })`$ at infinity. Since $`\mathrm{\Phi }`$ (or more geometrically, the Legendre submanifold $`L`$) has good asymptotics at infinity, we can hope to write down an ansatz for the propagator which is accurate out to infinity and encodes the oscillations at spatial infinity as well as as $`t0`$. In fact, this turns out to be possible in the class of fibered-scattering Legendre distributions and this gives a parametrix which differs from the true propagator by a kernel which is Schwartz in $`z`$ and $`O(t^{\mathrm{}})`$, together with all its derivatives, as $`t0`$.

Moreover, in the same way that $`\mathrm{\Phi }`$ in the ansatz (11) is associated to a Legendre submanifold, so is $`\varphi (0,,,)`$ in the expression (8) for $`W_t`$. This is proved essentially by symplectic reduction. The Legendre submanifold associated to $`\varphi `$ at $`r=\mathrm{}`$ then turns out to be the graph of the transformation $`S_f`$, which is therefore a contact transformation.

The long-range case is not essentially different.

In the special case of flat $`^n,`$ the sojourn time $`\lambda `$ along the geodesic emanating from $`z`$ in direction $`\theta `$ is

$$\underset{t\mathrm{}}{lim}t\left|z+t\theta \right|=z\theta .$$

Note that this is exactly the phase of $`W_t`$ in the Euclidean case, with no oscillatory integral necessary. This is typical of the following special geometric case: if for each $`w`$ and $`\theta `$ ranging over a pair of open sets, there exists a unique geodesic $`\gamma `$ with $`\gamma (0)=w`$, $`lim_t\mathrm{}\gamma (t)/\left|\gamma (t)\right|=\theta ,`$ then we can let $`S(w,\theta )`$ denote the sojourn time along this geodesic (i.e. the function $`\mathrm{\Sigma }`$ of (12), but parametrized by different variables). Then $`S(w,\theta )`$ parametrizes the Legendrian distribution, and we may write the propagator for $`t0`$ and $`wU^n`$ simply as

$$t^{n/2}a(t,w,r^1,\theta )e^{iS(w,\theta )/t}$$

with $`a`$ a smooth function. The sojourn time $`S(w,\theta )`$ is closely related to a sojourn time defined on pairs of points in $`S^{n1}`$ by Guillemin  in studying the high-frequency asymptotics of the scattering matrix.

## 7. Propagation

As a consequence of the characterization of $`e^{i\stackrel{~}{r}^2/2t}e^{itH}`$ as a scattering FIO, where $`\stackrel{~}{r}`$ is given by (6) ($`\stackrel{~}{r}`$ is just equal to $`r`$ in the short-range case), we can now state a propagation theorem, describing precisely when and where singularities can appear in $`^n`$:

###### Theorem 5.

Let $`\psi (t)`$ be a solution to (1). Fix a time $`t_0`$. Let $`(z,\widehat{\zeta })S^{}^n`$, and let

$$(\theta ,\xi )=S_b(z,\widehat{\zeta }),(\stackrel{~}{\theta },\stackrel{~}{\xi })=S_f(z,\widehat{\zeta }).$$

Then the following are equivalent:

$`(z,\widehat{\zeta })`$ $`\mathrm{WF}(\psi (t_0));`$
$`(\theta ,{\displaystyle \frac{\xi }{tt_0}})`$ $`\mathrm{WF}_{\mathrm{sc}}(e^{i\frac{\stackrel{~}{r}^2}{2(tt_0)}}\psi (t)),t>t_0;`$
$`(\stackrel{~}{\theta },{\displaystyle \frac{\stackrel{~}{\xi }}{t_0t}})`$ $`\mathrm{WF}_{\mathrm{sc}}(e^{i\frac{\stackrel{~}{r}^2}{2(tt_0)}}\psi (t)),t<t_0.`$
This is a refinement of certain propagation results of , which were in terms of quadratic scattering wavefront set $`\mathrm{WF}_{\mathrm{qsc}}`$. In particular, one of the main results of  stated that if $`\theta =\pi (S_b(z,\widehat{\zeta }))`$ denotes the backwards limit of the geodesic through $`z,\widehat{\zeta }`$ then for $`t>0,`$

(13)
$$(\theta ,\theta /2t)\mathrm{WF}_{\mathrm{qsc}}\psi _0(z,\widehat{\zeta })\mathrm{WF}\psi (t).$$

This clearly follows from Theorem 5 and the following wavefront set computations:

###### Proposition 6.

$$(\theta ,\xi )\mathrm{WF}_{\mathrm{qsc}}u(\theta ,\xi \alpha \theta /2)\mathrm{WF}_{\mathrm{qsc}}e^{i\alpha r^2/2}u.$$

###### Proposition 7.

If $`(\theta ,0)\mathrm{WF}_{\mathrm{qsc}}u`$ then $`(\theta ,\xi )\mathrm{WF}_{\mathrm{sc}}u`$ for any finite $`\xi .`$

The proofs of Propositions 67, which are not difficult, are best carried out using the more sophisticated definitions of wavefront set, involving associated calculi of pseudodifferential operators.

## 8. Examples

We conclude with a pair of examples which exhibit some extremes of behavior which solutions of (1) may exhibit.

First, we consider the Schrödinger equation in flat $`^n`$ with $`V=0.`$ Let

$$\psi _0(z)=(2\pi i)^{1/2}e^{iz_1^2/2};$$

note that this is just the one-dimensional fundamental solution, evaluated at time $`t=1,`$ and extended to be constant in the variables $`z_2,\mathrm{},z_n.`$ The quadratic scattering wavefront set of $`\psi _0`$ satisfies the hypotheses of (13) over two points in $`S_{\widehat{z}}^{n1},`$ given by $`(\pm 1,0,\mathrm{},0),`$ hence (13) guarantees that the wavefront set of $`\psi (t)`$ is confined at most to $`\{t=1,\zeta =(\pm 1,0,\mathrm{},0)\}.`$ On the other hand, we can compute exactly: $`\psi (1,z)=\delta (z_1).`$ Hence two points in the qsc wavefront set are able to produce an entire hyperplane of singularities. By contrast, Theorem 5 gives a more satisfactory picture of the propagation phenomenon: we have

$$e^{ir^2/2}\psi _0=e^{i(z^{})^2/2}$$

(where $`z^{}=(z_2,\mathrm{},z_n)`$). Since the Fourier transform of this function is just

$$\frac{1}{i^{(n1)/2}\sqrt{2\pi }}e^{i(\zeta ^{})^2/2}\delta (\zeta _1),$$

we have

$$\mathrm{WF}_{\mathrm{sc}}(e^{ir^2/2}\psi _0)=\{((\pm 1,0,\mathrm{},0),(0,\zeta ^{})):\zeta ^{}^{n1}\}.$$

This is pair of hyperplanes over two points in $`S_{\widehat{\zeta }}^{n1}`$ which maps *diffeomorphically* to $`\mathrm{WF}\psi (1,z)`$ according to the sojourn relation.

Another extreme case for the results discussed above occurs if we work on $`^1`$ with $`V=0`$, and take

$$\psi _0(z)=e^{iz^2/2}\mathrm{Ai}(z).$$

The quadratic-scattering wavefront set of $`\psi _0`$ is just $`(1,1/2)`$ (Intuitively speaking, the factor of $`\mathrm{Ai}`$ kills the wavefront set at $`\widehat{z}=+1`$ owing to its exponential decay in that direction, but has no effect on the wavefront set of the $`e^{iz^2/2}`$ factor at $`\widehat{z}=1`$ owing to its slower oscillation.) Hence (13) permits wavefront set only at $`t=1,`$ in the direction $`\zeta =+1.`$ On the other hand, we may compute exactly to find that

$$\psi (z,1)=(2\pi i)^{1/2}e^{i\left(\frac{z^3}{3}+\frac{z^2}{2}\right)}𝒞^{\mathrm{}}();$$

hence no wavefront set appears after all. This situation is accounted for in the results of  by the use of a wavefront set that is uniform in time, and in terms of which this solution is singular everywhere on $``$ at $`t=1.`$ In terms of Theorem 5, which is about the wavefront set of $`\psi (,t)`$ for each *fixed* $`t`$, the explanation is as follows: both $`e^{ir^2/2}\psi _0`$ and $`\psi (z,1)`$ have scattering wavefront set only at the *corner* $`S^0\times S^0,`$ alluded to in the remark following Definition 2. As there are no points $`(\widehat{z},\zeta )`$ in $`\mathrm{WF}_{\mathrm{sc}}(e^{ir^2/2}\psi _0)`$ with $`\zeta `$ finite, Theorem 5 asserts that $`\psi (1,z)`$ is smooth.


format: text

text:
# (Sub-)mm interferometry in massive star-forming regions

## 1. Introduction

As high-mass star formation occurs only in a clustered mode and such regions are on the average at a distance of a few kpc from the sun, high spatial resolution is essential to investigate massive evolving clusters. While more evolved clusters are obvious targets of optical and infrared astronomy, this is different for the earliest stages of their evolution. During their birth-phase high-mass star-forming regions are deeply embedded within their natal cores with column densities as high as $`10^{25}`$ cm-2, corresponding to visual extinctions $`A_\mathrm{v}10000`$. Thus, they are not observable in the near-infrared and even difficult in the mid-infrared (see contribution by J. de Buizer, this volume.). Furthermore, hard X-ray emission as observable with CHANDRA and XMM is only capable of penetrating an $`A_\mathrm{v}`$ of around 100. The other classical approach to investigate massive star-forming regions is studying their free-free emission in the cm regime. But again, at their earliest stages massive star-forming cores either do not emit free-free emission yet, or they are confined by their surrounding cores that only weak or no free-free emission can escape the region.

However, very young high-mass star-forming regions are strong emitters of cold dust emission which is most prominent in the mm and sub-mm wavelength regime. In addition, those regions exhibit a rich molecular chemistry which again is best observed in the (sub-)mm regime. Thus, combining the need for high spatial resolution and the strength of young high-mass star-forming regions in the (sub-)mm regime, (sub-)mm interferometry is the best tool to investigate the physical processes in their earliest evolutionary phases. This short review is meant to present the unique capabilities for studying massive star formation with current and future (sub-)mm interferometers.

### 1.1. General applications

Because (sub-)mm interferometers are sensitive to continuum emission due to the cold dust cores as well as to many molecular line transitions in the (sub-)mm regime, possible fields of research are manyfold. As a very short summary one could categorize some sub-applications:

* Studies of the dust continuum emission to derive masses, column densities, morphologies, multiplicities and eventually a proto-cluster mass function.
* Investigations of the gas dynamics via studying the velocity structure of different molecular line transitions.
* Studying massive proto-stellar disks via continuum and line studies.
* Investigations of the chemical evolution via molecular line studies.
* Studies of massive molecular outflows to get indirect evidence on the physical processes taking place at the core centers.
* Identifications of unambiguous infall signatures via the line-profiles.

Those are not the only applications but these topics cover a wide range of interesting questions.

## 2. The hot core W3(H2O)

To give an example of gas and dust studies at high spatial resolution, the case of W3(OH) is presented. VLA cm studies reveal that $`6^{\prime \prime }`$ offset from the main UCHii region W3(OH) another weaker cm source associated with H2O maser emission is found, dubbed W3(H2O) (Reid et al. 1995, Wilner et al. 1999). Based on the spectral index in the cm regime, Reid et al. (1995) infer that the emission is likely due to a synchrotron jet. Additional VLBI H2O maser observations show an outflow around W3(H2O) (Alcolea et al. 1992). Wyrowski et al. (1997,1999) observed this source intensely in the mm regime with the Plateau de Bure Interferometer (PdBI), and their results are quite astonishing. First of all, they detect dust emission associated with the synchrotron jet. Furthermore, they can disentangle two more dust continuum peaks less than 2 arc-seconds apart (Fig. 1a). This indicates that in the close neighborhood of W3(OH) another massive cluster is evolving.

In addition to the continuum emission, they observed 6 different molecular species simultaneously, Figure 1 shows three examples of their images. It is striking that nitrogen-bearing species like HC3N are only observed toward W3(H2O) – and there only toward the western clump – whereas oxygen-bearing species like CH3OH or SO2 are observed toward the young hot core source W3(H2O) as well as toward the more evolved UCHii region W3(OH). Furthermore, based on HNCO observations Wyrowski et al. (1999) estimate gas temperatures toward the HC3N source around 200 K, clearly indicative of a hot core with an internal heating source. The differences in oxygen- and nitrogen-bearing molecules are attributed to evolutionary and chemical sequences. Better knowledge of the chemical details will allow using different molecular species as chemical clocks for star-forming regions. Wyrowski et al. (1999) note an additional interesting feature, namely that nearly all oxygen-bearing species peak north-west of W3(OH) whereas SO2 peaks slightly east of it (Fig. 1).

## 3. Massive molecular outflows

### 3.1. Scientific background

One of the main questions in massive star formation over the last decade is whether massive stars form in a similar manner as low-mass stars, i.e., via disk accretion processes, or whether different physical processes take place at the very dense evolving core centers, namely the coalescence and merging of intermediate-mass proto-stars (e.g., Wolfire et al. 1987, Bonnell et al. 1998, Stahler et al. 2000, McKee & Tan 2002). It is still difficult to disentangle high-mass core centers spatially well enough to infer this question in a direct way.

One very promising indirect approach is the observation of massive molecular outflows. The accretion scenario needs massive proto-stellar disks and thus predicts collimated molecular outflows. Contrary, collisions of intermediate-mass proto-stars are presumably extremely energetic and explosive, and it is unlikely that collimated and well ordered structures can survive such processes. Thus, observing molecular outflows, and specifically their degree of collimation, gives a handle on the physical processes taking place at the cluster centers.

Several groups studied massive molecular outflows with single-dish telescopes over recent years (e.g., Shepherd & Churchwell 1996, Ridge and Moore 2001, Zhang et al. 2001, Beuther et al. 2002a). All those studies agree that massive outflows are ubiquitous phenomena in massive star formation, and that they are far more massive and energetic than their low-mass counterparts (see also Richer et al. 2000). However, those studies disagree on the aspect of collimation: Shepherd & Churchwell (1996) and Ridge & Moore (2001) and observe on average lower degrees of collimation than known for low-mass outflows. The coalescence community interprets these data as indicative of different entrainment mechanisms (Stahler et al. 2000, Churchwell 2000).

However, Beuther et al. (2002a) observed 26 massive molecular outflows with the IRAM 30 m telescope in the CO(2–1) transition with a spatial resolution of $`11^{\prime \prime }`$. They observe a larger percentage of bipolarity and collimation than previous studies, and they attribute it to their better spatial resolution. To summarize their results: their data are well consistent with outflows as collimated as their low-mass counterparts, and no other physical processes need to be invoked.

Nevertheless, even the spatial resolution of the latter observations is too course too draw final conclusions, and the ultimate proof whether massive collimated outflows do exist can only stem from high-spatial-resolution interferometric observations.

### 3.2. High-resolution observations: The case of IRAS 05358+3543

Different groups have embarked on observing massive molecular outflows at high spatial resolution (e.g., Shepherd et al. 1998, Beuther et al. 2002b, Gibb et al. 2003). However, I will focus mainly on the case of IRAS 05358+3543 observed with the Plateau de Bure Interferometer PdBI (Beuther et al. 2002b). Previous single-dish observations reveal strong wing emission, but determining the outflow morphology is difficult based on the low-resolution data (Beuther et al. 2002a). The picture changes considerably when the source is observed with the high spatial resolution of the PdBI. We observed IRAS 05358+3543 in two setups, one focused on CO(1–0) and one observing the SiO(2–1) and H13CO+(1–0) lines simultaneously. Figure 2 presents images of all three lines as overlays on the infrared H2 emission.

The main feature in Figure 2a is the highly collimated CO outflow in the east with a collimation degree of 10, as high as the highest observed in low-mass sources. It emanates from one of three sub-condensations and terminates in the H2 bow shocks in the north and south. The second outflow further west – also in north-south direction – is better depicted by the SiO data in Figure 2b. Due to the mass-sensitivity limit around 50 M of the dust continuum emission, no driving source is detected in the mm continuum. Nevertheless, the H13CO+ data show a ridge of three sources in east-west direction. One of those clumps is likely to harbor the driving source of the second outflow. Furthermore, we detect a third outflow inclined by 45 to the first flow and emanating from the same mm-sub-clump (sketched by the two small arrows), likely to harbor a double source. For a more detailed description of the outflow morphologies and dynamics of IRAS 05358+3543 see Beuther et al. (2002b).

The important result one has to take away from those observations is that highly collimated outflows do exist in massive star-forming regions. The large-scale eastern outflow is difficult to explain in the coalescence model, whereas it is consistent with a disk-accretion scenario. Furthermore, complicated and seemingly strange features one might observe with single-dish instruments can be disentangled with high enough spatial resolution into features well known from low-mass star formation. The source IRAS 05358+3543 is complicated due to its clustered mode of formation and interactions between members of the evolving cluster, but regarding the physical processes we do not observe outstanding differences from low-mass sources. Thus, these data are well consistent with massive stars forming via traditional disk-accretion processes. Beuther et al. (2002b) do not claim that coalescence does not occur, they just infer that it does not seem to be necessary.

The statistical database of high-spatial-resolution outflow observations is still poor but slowly more data emerge which back the case of IRAS 05358+3543 (e.g., G35.2, Gibb et al. 2003; IRAS 20293+3952, Beuther et al., in prep.).

## 4. Recent results from the Submillimeter Array

As the Submillimeter Array (SMA) is getting online now, I like to present its first results obtained in the field of massive star formation. The SMA is the first imaging interferometer in the sub-mm wavelength regime, and its capabilities regarding high-mass star formation are unique (Moran 1998). Dust emission scales approximately with $`\nu ^4`$, thus the core emission increases quickly when observing at shorter wavelength. Furthermore, massive hot cores are known to exhibit molecular line forests (e.g., Schilke et al. 2000), and the broad SMA correlator bandwidth of 2 GHz in a double sideband mode allows to image a multitude of molecular lines simultaneously. Thus, it is possible to investigate outflows, disks, dust emission, gas dynamics, and chemical processes throughout the same observations. For more details about the SMA and its recent results see the contributions by Zhang, Ohashi and Wilner in this volume.

In the following, I present recent SMA data observed toward the massive star-forming region IRAS 18089-1732 (Beuther et al., in prep.). This region is in a very early evolutionary stage at the verge of forming a hot core. Figure 3 shows spectra obtained at 217 GHz and 344 GHz with the current bandwidth of 1 GHz (the full 2 GHz will be available within months). Obviously, we observe a forest of molecular lines, and combining the 1 mm and 850 $`\mu `$m data of both sidebands we identify 28 lines from 16 different molecular species.

Spectra are already interesting, but the excitement of interferometry starts because of its capability to image all those lines simultaneously. Figures 4a and 4b show 2 representative examples of the imaged molecular lines.

The 217 GHz observations were centered at the SiO(5–4) line to observe jet-like features from this region. Clearly, we identify a collimated outflow emanating in the northern direction from the massive core (Figure 4 left). The dust emission does not split up in multiple sources, but it is resolved and we observe a core-halo structure. Based on the dust emission, the core mass is estimated to be around 1400 M.

Figure 4 (right) shows the emission from the high density tracer HCOOCH3 which – as expected – follows the core emission. Interestingly, we find a velocity gradient in east-west direction roughly perpendicular to the SiO outflow. The spatial scales of that velocity shift are around 3500 AU, and we interpret this velocity shift due to the rotation of the outer parts of a disk. A similar velocity pattern is observed in the CH3OH line. Disk observations at even higher spatial resolution are crucial to get a more consistent picture of the massive star-forming processes.

Other molecules like H2S, SO2 or DCN show emission toward the core as well as toward the outflow. It is likely that those molecules are released and subsequently processed during shock interactions of the outflow with the surrounding gas.

Already those preliminary results outline the unique capabilities of the SMA, and in the years coming massive star formation research will benefit tremendously from its various applications.

## 5. The future of (sub-)mm interferometry

Millimeter interferometry has proven to be a very powerful tool for investigating the earliest stages of massive star formation. And the future is even brighter: In addition to currently available instruments like the PdBI, NMA and ATCA, the SMA is just at the beginning of scientific research, and last but not least, within the next decade two new instruments will be available, CARMA and ALMA. Especially ALMA with its unprecedented sensitivity, spatial resolution and imaging capabilities will revolutionize not just massive star-forming studies but astrophysical research as a whole.

To conclude, I like to present some scientific topics in high-mass star formation research which will be tackled and hopefully answered within the next decade:

* Detailed studies of massive disks.
* Chemistry of high-mass cores.
* Continuum and IMF studies of massive star-forming regions.
* Absorption and infall studies against the strong dust continuum at very high frequencies.
* Studies of the warm gas within molecular outflows.

#### Acknowledgments.

I like to thank F. Wyrowski for providing Fig. 1. A very special thank you to the whole SMA group for making the instrument possible. I also like to than A. Walsh and Q. Zhang for comments on the manuscript. H.B. acknowledges financial support by the Emmy-Noether-Programm of the Deutsche Forschungsgemeinschaft (DFG, grant BE2578/1).

## References

Alcolea, J.; Menten, K.M.; Reid, M.J, in Astrophysical Masers, ed. A.W. Clegg & G. Nedoluha (Berlin: Springer), 225

Beuther, H.; Schilke, P.; Sridharan, T.K., et al., 2002a, A&A, 383, 892

Beuther, H.; Schilke, P.; Gueth, F.; et. al., 2002b, A&A, 387, 931

Bonnell, I.A.; Bate, M.; Zinnecker, H., 1998, MNRAS, 298,93

Churchwell, E., 2000, in: The Origins of Stars and Planetary Systems, eds. Lada C.J. & Kylafis N.D.

Gibb, A.; Hoare, M.G.; Little, L.T.; Wright, M.C.H., 2003, MNRAS, 339, 1011

Moran, J., 1998, in: SPIE 3357, 208

Reid, M.J.; Argon, A.L.; Masson, C.R.; et al., 1995, ApJ, 443, 238

Ridge, N. A. & Moore, T. J. T., 2001, A&A, 378, 495

McKee, C.F. & Tan, J.C., 2002, ApJ, 416, 59

Richer, J.; Shepherd, D.; Cabrit, S.; et al., 2000, in P & P IV, ed. V. Mannings

Schilke, P.; Benford, D.J.; Hunter, T.R., et al. 2001, ApJS, 132, 281

Shepherd, D.; Churchwell, E., 1996, ApJ, 472, 225

Shepherd, D.; Watson, A. M.; Sargent, A.I.; Churchwell, E., ApJ, 1998, 507, 861

Stahler S., Palla F., Ho P., 2000, in P & P IV, ed. V. Mannings

Wilner, D. J.; Reid, M. J.; Menten, Karl M., 1999, ApJ, 513, 775

Wolfire, M.G. & Cassinelli, J.P., 1987, ApJ, 319, 850

Wyrowski, F.; Hofner, P.; Schilke, P.; Walmsley, C.M.; et al., 1997, A&A, 320, L17

Wyrowski, F.; Schilke, P.; Walmsley, C.M.; Menten, K.M., 1999, ApJ, 514, L43

Zhang, Q.; Hunter, T.R.; Brand, J.; et al., 2001, ApJ, 522, L167


text:
# Antiresonance and interaction-induced localization in spin and qubit chains with defects

## Abstract

We study a spin chain with an anisotropic XXZ coupling in a magnetic field. Such a chain models several proposed types of quantum computers. The chain contains a defect with a different on-site energy. The interaction between excitations leads to the onset of two-excitation states localized next to the defect. In a resonant situation scattering of excitations on each other might cause decay of an excitation localized on the defect. We find that destructive many-particle quantum interference eliminates this decay. Numerical results confirm the analytical predictions.

An important motivation for making a quantum computer as envisaged by Feynman is to simulate real quantum systems. Disordered systems with interacting excitations are of particular interest in this context. An important class of such systems are disordered spin-1/2 systems. The spin-spin interaction leads to a complicated excitation spectrum, that has been described only in special cases where the system is integrable integrable1 ; integrable2 .

A spin-1/2 system can be modelled by a set of interacting two-level subsystems, qubits. Controlled qubits, with interqubit coupling that is not turned on and off, are basic elements of several proposed implementations of a quantum computer (QC) liquid\_NMR ; Makhlin01 ; mark ; mooij99 ; van\_der\_Wiel03 ; Yamamoto02 . Qubit energies can be often individually varied. This allows one to explore resonant situations in a multiply-excited system. In contrast to naturally occurring many-particle resonances in condensed-matter systems, in a QC the parameters can be tuned into resonance in a controlled way.

In this Letter we show that a simple spin chain with a defect displays new types of localized two-excitation states and destructive two-excitation interference, i.e., an effect of two-excitation antiresonance. This is a result of the interplay between disorder and interaction. In turn, localization of excitations on individual qubits is important for quantum computing, because the qubits can be then prepared in desired states, which are not destroyed by other excitations.

We consider a spin chain in a magnetic field. The defect corresponds to “diagonal disorder”: the spin energy on the defect site differs from that on the host site (for example, the magnetic field on the defect site differs from the field on the host sites). The exchange coupling is anisotropic and is described by the XXZ model, which applies to several proposed quantum computers. The Hamiltonian of the chain with a defect on site $`n_0`$ is of the form

$`H={\displaystyle \frac{1}{2}}{\displaystyle _n}\epsilon ^{(n)}\sigma _n^z+{\displaystyle \frac{1}{4}}{\displaystyle _n}{\displaystyle _{i=x,y,z}}J_{ii}\sigma _n^i\sigma _{n+1}^i,`$ (1)
$`\epsilon ^{(n)}=\epsilon +g\delta _{n,n_0},J_{xx}=J_{yy}=J,J_{zz}=J\mathrm{\Delta }.`$
Here, $`\sigma _n^i`$ are the Pauli matrices and $`\epsilon ^{(n)}`$ is a spin-flip energy on site $`n`$. All $`\epsilon ^{(n)}`$ are the same except for the site $`n=n_0`$. This is not the condition in which a QC should normally operate, because excitations are mostly delocalized and are scattered by each other. But even here, as we show, a multiply-excited system has strongly localized states.

In Eq. (1), the defect is characterized by the excess energy $`g`$ . The parameter $`\mathrm{\Delta }`$ determines the coupling anisotropy. We assume that $`|\mathrm{\Delta }|1`$, as in the case of a QC based on electrons on helium, for example mark . To simplify notations, we further assume that the spin coupling is antiferromagnetic: $`J,\mathrm{\Delta }>0`$.

For large on-site energies $`\epsilon ^{(n)}`$, the ground state of the system corresponds to all spins pointing downward, $`\sigma _n^z=1`$. The number of excitations is the number of spins pointing upward. It is conserved, because the total spin projection $`\sigma _n^z`$ commutes with $`H`$. In what follows we count energy off from the ground-state energy.

Single-spin excitations for the Hamiltonian (1) are well understood koster54 . In an infinite chain they are either of the spin-wave type (“magnons”) or localized on the defect. The magnon energies form a band of width $`2J`$ centered at $`\epsilon _1=\epsilon J\mathrm{\Delta }`$. The localized excitation has energy $`\epsilon _1+(g^2+J^2)^{1/2}\mathrm{sgn}g`$. We will be interested in the case $`gJ`$, when the excitation is strongly localized on the defect.

Two-spin excitations are well understood for an ideal chain Bethe . For strong anisotropy, $`\mathrm{\Delta }1`$, they are either uncoupled magnons or bound pairs (BPs) of flipped neighboring spins that propagate together. The two-magnon energy band is centered at $`2\epsilon _1`$ and has a width of $`4J`$. When excitations are on neighboring sites, their energy is changed by $`J\mathrm{\Delta }J`$, because of the term $`(J\mathrm{\Delta }/4)_n\sigma _n^z\sigma _{n+1}^z`$ in $`H`$ (1). Respectively, the BP band is centered at $`E_{\mathrm{BP}}^{(0)}2\epsilon _1+J\mathrm{\Delta }`$ and is well separated from the two-magnon band. Motion of a BP occurs via virtual dissociation, where one excitation hops to a neighboring nonexcited site and then the second excitation moves next to it. The bandwidth resulting from this process can be calculated by perturbation theory in $`1/\mathrm{\Delta }`$. It is given by $`J/\mathrm{\Delta }`$ and is parametrically smaller than the magnon bandwidth.

In the presence of a defect, there emerges an additional two-excitation state where one excitation is localized on the defect and the other is in an extended (magnon-type) state. We call it a localized-delocalized pair (LDP). The LDP band is centered at $`E_{\mathrm{LDP}}^{(0)}2\epsilon _1+g`$ and has a width of the one-magnon band $`2J`$ (see below).

If the LDP energy band overlaps with the BP band, one would expect that the two types of excitations mix together. In other words, the propagating magnon of an LDP can scatter off the localized excitation, and they together would move away from the defect as a BP. This would lead to magnon-induced decay of a localized excitation. We show below that the decay does not happen because of destructive quantum interference.

The wave function of a chain with two excitations is a linear superposition $`\psi _2=_{n<m}a(n,m)\varphi (n,m)`$, where $`\varphi (n,m)`$ is the state where the spins on sites $`n`$ and $`m`$ are pointing upward and all other spins are pointing downward. From Eq. (1), the Schrödinger equation for the coefficients $`a(n,m)`$ has the form

$`\left(2\epsilon _1+g\delta _{n,n_0}+g\delta _{m,n_0}+J\mathrm{\Delta }\delta _{m,n+1}\right)a(n,m)`$
$`+(J/2){\displaystyle _{k=\pm 1}}[a(n+k,m)+a(n,m+k)]=E_2a(n,m).`$ (2)
Here, $`E_2`$ is the energy of a two-excitation state counted off from the ground-state energy, and $`a(n,n)0`$ (two excitations may not be placed on one site).

The defect may lead to a localized state of a bound pair with energy close to the energy of a propagating pair $`E_{\mathrm{BP}}^{(0)}`$. This state is centered on sites $`(n_0+1,n_0+2)`$, or equivalently $`(n_01,n_02)`$. To show this we seek the major term in the solution of Eq. (2) in the form

$`a^{(0)}(n,m)=A\delta _{n,n_0+1}\delta _{m,n_0+2}+C_1e^{i\theta _1(nn_02)}\delta _{m,n+1}\mathrm{\Theta }(nn_02)`$
$`+\left(C_2e^{i\theta _2(mn_02)}+C_2^{}e^{i\theta _2(mn_02)}\right)\delta _{n,n_0}\mathrm{\Theta }(mn_02).`$ (3)
Here, $`A`$ is the amplitude of the pair on sites $`(n_0+1,n_0+2)`$, $`C_1`$ is the amplitude of a BP propagating away from the defect with wave number $`\theta _1`$, and $`C_2`$ and $`C_2^{}`$ are the amplitudes of LDP waves in which one excitation is on the defect whereas the other is propagating away from and toward the defect, respectively, with wave number $`\theta _2`$; $`\mathrm{\Theta }(m)`$ is the step function, it is equal to $`1`$ for $`m0`$ and 0 for $`m<0`$. For concreteness, we consider excitations “to the right” from the defect, $`m>n_0`$. They do not mix with the excitations “to the left”, to first order in $`\mathrm{\Delta }^1`$.

The BP localized next to the defect would be described by the wave function (Antiresonance and interaction-induced localization in spin and qubit chains with defects) with $`C_2^{}=0`$ and with Im $`\theta _{1,2}>0`$. On the other hand, resonant mixing of LDPs and BPs would be described as scattering of an LDP wave incident on the defect ($`C_2^{}=1,\theta _2>0`$) into a reflected LDP with amplitude $`C_2`$ and a BP with amplitude $`C_1`$ and $`\theta _1>0`$.

Eqs. (2), (Antiresonance and interaction-induced localization in spin and qubit chains with defects) with $`n=m1>n_0+2`$ and $`n=n_0,m>n_0+3`$ give, respectively, the dispersion laws of BPs and LDPs far from the defect. From Eq. (2), a BP on sites $`(n,n+1)`$ is directly coupled to nonresonant dissociated pairs on sites $`(n1,n+1)`$ and $`(n,n+2)`$. Similarly, an LDP on sites $`(n_0,m)`$ is coupled to resonant pairs on sites $`(n_0,m\pm 1)`$ and to nonresonant pairs on sites $`(n_0\pm 1,m)`$. Finding the amplitudes of the nonresonant pairs to first order in $`\mathrm{\Delta }^1`$ from Eq. (2) and substituting them back into the equations for $`C_1`$ and $`C_2`$, we obtain, respectively, the BP and LDP dispersion laws:

$`E_{\mathrm{BP}}(\theta )=E_{\mathrm{BP}}^{(0)}+(J/2\mathrm{\Delta })\mathrm{cos}\theta ,E_{\mathrm{BP}}^{(0)}=2\epsilon _1+J\mathrm{\Delta }+(J/2\mathrm{\Delta }),`$ (4)
$`E_{\mathrm{LDP}}(\theta )=E_{\mathrm{LDP}}^{(0)}+J\mathrm{cos}\theta ,E_{\mathrm{LDP}}^{(0)}=2\epsilon _1+g+(J/2\mathrm{\Delta })`$
(the renormalization of the energy spectrum is calculated for $`|E_2E_{\mathrm{BP}}^{(0)}|J`$).

Wave mixing near the defect can be described in a similar way by writing Eqs. (2), (Antiresonance and interaction-induced localization in spin and qubit chains with defects) for the sites $`(n_0+2,n_0+3),(n_0+1,n_0+2)`$, and $`(n_0,n_0+2)`$ and eliminating nonresonant pair states by perturbation theory. For energies $`E_2`$ close to $`E_{\mathrm{BP}}^{(0)}`$ this gives

$$C_1e^{i\theta _1}=A+C_2e^{i\theta _2}+C_2^{}e^{i\theta _2},A=C_2e^{i\theta _2}+C_2^{}e^{i\theta _2}+\mathrm{\Delta }^1(C_2+C_2^{}),$$
(5)
$`\left[4(J\mathrm{\Delta }gJ\mathrm{cos}\theta _2)J\mathrm{\Delta }^1\right]A+2J(C_2+C_2^{})`$
$`+J\mathrm{\Delta }^1(C_2e^{i\theta _2}+C_2^{}e^{i\theta _2})+J\mathrm{\Delta }^1C_1=0`$ (6)
(the corrections $`\mathrm{\Delta }^1`$ to the first equation (5) come from higher order terms of the perturbation theory; they are not important for the present calculation).

Eqs. (5), (Antiresonance and interaction-induced localization in spin and qubit chains with defects) contain two dimensionless parameters, $`\mathrm{\Delta }`$ and $`\alpha =(J\mathrm{\Delta }g)/J`$, which are related to the three energy scales in the system: the distance between the BP and LDP bands $`J\mathrm{\Delta }g`$ and the LDP and BP bandwidths $`J`$ and $`J/\mathrm{\Delta }`$.

To find the state localized on sites $`(n_0+1,n_0+2)`$, we set $`C_2^{}=0`$. Then, for $`\mathrm{\Delta }1`$ the solution of Eqs. (5), (Antiresonance and interaction-induced localization in spin and qubit chains with defects) can be approximated by $`\mathrm{exp}(i\theta _2)2J^1(J\mathrm{\Delta }g)+(2\mathrm{\Delta })^1[\mathrm{exp}(i\theta _1)1]`$ (the term $`\mathrm{\Delta }^1`$ is important only for $`|\alpha |1`$ and should be modified for $`|\alpha |1`$). The energy of the localized state $`E_{\mathrm{loc}}`$ and the reciprocal localization lengths Im $`\theta _{1,2}`$ are obtained by substituting this expression into the equation $`E_{\mathrm{loc}}=E_{\mathrm{BP}}(\theta _1)=E_{\mathrm{LDP}}(\theta _2)`$.

For $`|\alpha |1`$ the BP and LDP bands are far from each other, and

$$E_{\mathrm{loc}}E_{\mathrm{BP}}^{(0)}\frac{J}{4\mathrm{\Delta }}\frac{\mathrm{\Delta }^22\alpha \mathrm{\Delta }+2\alpha ^2}{\alpha (\mathrm{\Delta }\alpha )},\alpha =\frac{J\mathrm{\Delta }g}{J}.$$
(7)
The localized state amplitude is $`A`$. The state is mostly hybridized with the BP band, with $`C_1/A\alpha /(\mathrm{\Delta }\alpha )`$ and Im $`\theta _1=\mathrm{ln}[(\mathrm{\Delta }\alpha )/\alpha ]`$. The admixture of the LDP band is small, $`C_2/A1/2\alpha 1`$. In a way, the localized state is a “surface” state of the BP band, with the role of the surface being played by the defect. It emerges for $`\alpha <\mathrm{\Delta }/2`$.

As the BP and LDP bands approach each other and $`\alpha `$ decreases, the energy $`E_{\mathrm{loc}}`$ moves away from the BP band. The localized state becomes stronger hybridized with the LDP band than with the BP band, with $`C_2/A1/2\alpha `$ and $`C_1/A\alpha /\mathrm{\Delta }1`$ for $`|\alpha |\mathrm{\Delta }`$. The energy separation from the LDP band is

$$E_{\mathrm{loc}}E_{\mathrm{LDP}}^{(0)}J[\alpha +(4\alpha )^1](\alpha 1).$$
(8)
It is of the order of the LDP bandwidth $`J`$. The localized state exists for $`|\alpha |>1/2`$. The reciprocal localization length Im $`\theta _2=\mathrm{ln}(2|\alpha |)`$ goes to zero as $`|\alpha |1/2`$. As the BP band goes through the LDP band with varying $`J\mathrm{\Delta }g`$, the localized state first merges with the LDP band and disappears for $`\alpha =1/2`$, and then is split off from the opposite side of the LDP band for $`\alpha =1/2`$. In more details the dependence of $`E_{\mathrm{loc}}`$ on parameters is discussed elsewhere us\_archive , along with the onset of other localized two-excitation states.

We now consider the possibility of resonant mixing of LDP and BP states where the bands overlap. As mentioned above, we can do it by studying scattering of an LDP magnon off the excitation on the defect, i.e., by setting $`C_2^{}=1`$ in Eqs. (5), (Antiresonance and interaction-induced localization in spin and qubit chains with defects).

The LDP band is much broader than the BP band. From Eqs. (4), LDPs with energies within the BP band have wave numbers $`\theta _2`$ such that $`\mathrm{cos}\theta _2(J\mathrm{\Delta }g)/J`$. For such LDPs, $`C_2C_2^{}=1`$ from Eq. (Antiresonance and interaction-induced localization in spin and qubit chains with defects), i.e., they are fully reflected from the defect. The amplitude of the BP wave is $`C_1=0`$, to zeroth order in $`\mathrm{\Delta }^1`$. This happens even though the BP on sites $`(n_0+1,n_0+2)`$ has a large amplitude $`A2i\mathrm{sin}\theta _2`$.

The vanishing of the BP wave is a result of destructive interference, or antiresonance, as seen from the first of equations (5). The BP wave is coupled to both the pair $`(n_0+1,n_0+2)`$ and the pair on sites $`(n_0,n_0+3)`$, which has an amplitude $`C_2\mathrm{exp}(i\theta _2)+C_2^{}\mathrm{exp}(i\theta _2)`$. For resonant values of $`\theta _2`$ the complex amplitudes of these two pairs are equal and opposite in sign, they cancel each other. One can show in a similar way that if a BP wave is incident on a defect, it will be fully reflected and no LDP waves will be excited. Absence of mixing of BP and LDP states at resonance is illustrated in Fig. 1, which is obtained by direct diagonalization of Eq. (2).

In this paper the effect of antiresonance has been found for many-particle excitations. It leads to localization of an excitation on a defect in an XXZ spin or qubit chain even where the excitation would be expected to decay via multiparticle scattering. We also found new localized two-excitation states. Their energy and localization length depend on the interrelation between the interaction anisotropy $`\mathrm{\Delta }^1`$ and the relative excess energy of an excitation on the defect site $`g/J`$. The results indicate that quantum computers can be advantageous for studying new many-body effects in systems with disorder.

From the standpoint of quantum computing, the many-particle localization that we discuss is important, because it is much easier to manipulate excitations when they are localized on individual qubits. Of interest for quantum computing is also the occurrence of different types of localized two-excitation states on neighboring qubits. It allows creating on these qubits entangled Bell-type states, which are to some extent similar to recently studied entangled excitonic states in a quantum dot carlo , but which appear in the present case in an extended system. We expect that coherent multi-qubit states can be created in a chain with a defect as well.

###### Acknowledgements.

This research was supported in part by the NSF through grant No. ITR-0085922 and by the Institute for Quantum Sciences at MSU.