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In this work, we analyze the evolution of the phase-space structures of KCN molecular system as a function of the vibrational energy using Lagrangian descriptors. For low energies, the motion is mostly regular around the absolute minimum of the potential energy surface. As the energy increases, the phase space combines regions with regular and chaotic motion, a difference that is well captured by the Lagrangian descriptors. We show that the dynamics is mostly governed by the invariant manifolds of the stretch periodic orbits located at the top of one of the energetic barriers of the system. Furthermore, we show a perfect agreement between the bifurcation theory and the differences observed in the phase-space structures as the vibrational energy is modified. The accuracy of our calculations is also assessed by explicit comparison with the invariant manifolds computed using linear dynamics., Comment: 15 pages, 11 figures, 1 table

Eigenlevel correlation diagrams has proven to be a very useful tool to understand eigenstate characteristics of classically chaotic systems. In particular, we showed in a previous publication [Phys. Rev. Lett. 80, 944 (1998)] how to unveil the scarring mechanism, a cornerstone in the theory of quantum chaos, using the Planck constant as the correlation parameter. By increasing Planck constant, we induced a transition from order to chaos, in which scarred wavefunctions appeared as the interaction of pairs of eigenstates in broad avoided crossings, forming a well defined frontier in the correlation diagram. In this paper, we demonstrate that this frontier can be obtained by means of the semiclassical quantization of the involved scarring periodic orbits. Additionally, in order to calculate the Maslov index of each scarring periodic orbit, which is necessary for the semiclassical quantization procedure, we introduce a novel straightforward method based on Lagrangian descriptors. We illustrate the theory using the vibrational eigenstates of the LiCN molecular system., Comment: 12 pages, 7 figures

Scar theory is one of the fundamental pillars in the field of quantum chaos, and scarred functions a superb tool to carry out studies in it. Several methods, usually semiclassical, have been described to cope with these two phenomena. In this paper, we present an alternative method, based on the novel machine learning algorithm known as Reservoir Computing, to calculate such scarred wavefunctions together with the associated eigenstates of the system. The resulting methodology achieves outstanding accuracy while reducing execution times by a factor of ten. As an illustration of the effectiveness of this method, we apply it to the widespread chaotic two-dimensional coupled quartic oscillator., Comment: arXiv admin note: text overlap with arXiv:2310.07455

The emerging technology of quantum reservoir computing (QRC) stands out in the noisy-intermediate scale quantum era (NISQ) for its exceptional efficiency and adaptability. By harnessing the power of quantum computing, it holds a great potential to untangle complex economic markets, as demonstrated here in an application to food price crisis prediction - a critical effort in combating food waste and establishing sustainable food chains. Nevertheless, a pivotal consideration for its success is the optimal design of the quantum reservoirs, ensuring both high performance and compatibility with current devices. In this paper, we provide an efficient criterion for that purpose, based on the complexity of the reservoirs. Our results emphasize the crucial role of optimal design in the algorithm performance, especially in the absence of external regressor variables, showcasing the potential for novel insights and transformative applications in the field of time series prediction using quantum computing.

Quantum reservoir computing algorithms recently emerged as a standout approach in the development of successful methods for the NISQ era, because of its superb performance and compatibility with current quantum devices. By harnessing the properties and dynamics of a quantum system, quantum reservoir computing effectively uncovers hidden patterns in data. However, the design of the quantum reservoir is crucial to this end, in order to ensure an optimal performance of the algorithm. In this work, we introduce a precise quantitative method, with strong physical foundations based on the Krylov evolution, to assess the wanted good performance in machine learning tasks. Our results show that the Krylov approach to complexity strongly correlates with quantum reservoir performance, making it a powerful tool in the quest for optimally designed quantum reservoirs, which will pave the road to the implementation of successful quantum machine learning methods.

The biggest challenge that quantum computing and quantum machine learning are currently facing is the presence of noise in quantum devices. As a result, big efforts have been put into correcting or mitigating the induced errors. But, can these two fields benefit from noise? Surprisingly, we demonstrate that under some circumstances, quantum noise can be used to improve the performance of quantum reservoir computing, a prominent and recent quantum machine learning algorithm. Our results show that the amplitude damping noise can be beneficial to machine learning, while the depolarizing and phase damping noises should be prioritized for correction. This critical result sheds new light into the physical mechanisms underlying quantum devices, providing solid practical prescriptions for a successful implementation of quantum information processing in nowadays hardware., Comment: 6 pages, 3 figures

One of the main challenges in drug discovery is to find molecules that bind specifically and strongly to their target protein while having minimal binding to other proteins. By predicting binding affinity, it is possible to identify the most promising candidates from a large pool of potential compounds, reducing the number of compounds that need to be tested experimentally. Recently, deep learning methods have shown superior performance than traditional computational methods for making accurate predictions on large datasets. However, the complexity and time-consuming nature of these methods have limited their usage and development. Quantum machine learning is an emerging technology that has the potential to improve many classical machine learning algorithms. In this work we present a hybrid quantum-classical convolutional neural network, which is able to reduce by 20% the complexity of the classical network while maintaining optimal performance in the predictions. Additionally, it results in a significant time savings of up to 40% in the training process, which means a meaningful speed up of the drug discovery process., Comment: 14 pages, 10 figures

There has been a very recent surge in the interest on the localization properties of resonances associated to partially open (scattering) systems, which are of great relevance when studying resonant cavities such as those used in microlasers. Very recently, it has been found that no localization is present in a scaled form of these states. Moreover, a new kind of scarring on structures different from periodic orbits is described for non scaled resonances. In this paper, we analyze the localization of a distribution function corresponding to the quantum LR representation -- based on the non unitary evolution operator decomposition into left and right resonances -- for the partially open quantum tribaker map, a paradigmatic system. We find localization on the shortest periodic orbits. Also, scaled states present enhancements that could not be associated to periodic orbits and that become more evident when looking at the LR representation. These findings open the door for new perspectives on recent theoretical developments., Comment: 15 pages, 7 figures

Universal fault-tolerant quantum computers require millions of qubits with low error rates. Since this technology is years ahead, noisy intermediate-scale quantum (NISQ) computation is receiving tremendous interest. In this setup, quantum reservoir computing is a relevant machine learning algorithm. Its simplicity of training and implementation allows to perform challenging computations on today available machines. In this Letter, we provide a criterion to select optimal quantum reservoirs, requiring few and simple gates. Our findings demonstrate that they render better results than other commonly used models with significantly less gates, and also provide insight on the theoretical gap between quantum reservoir computing and the theory of quantum states complexity.

Reservoir computing is a machine learning algorithm that excels at predicting the evolution of time series, in particular, dynamical systems. Moreover, it has also shown superb performance at solving partial differential equations. In this work, we adapt this methodology to integrate the time-dependent Schr\"odinger equation, propagating an initial wavefunction in time. Since such wavefunctions are complex-valued high-dimensional arrays the reservoir computing formalism needs to be extended to cope with complex-valued data. Furthermore, we propose a multi-step learning strategy that avoids overfitting the training data. We illustrate the performance of our adapted reservoir computing method by application to four standard problems in molecular vibrational dynamics.

In this paper, we apply Lagrangian descriptors to study the invariant manifolds that emerge from the top of two barriers existing in the LiCN<->LiNC isomerization reaction. We demonstrate that the integration times must be large enough compared with the characteristic stability exponents of the periodic orbit under study. The invariant manifolds manifest as singularities in the Lagrangian descriptors. Furthermore, we develop an equivalent potential energy surface with 2 degrees of freedom, which reproduces with a great accuracy previous results [Phys. Rev. E 99, 032221 (2019)]. This surface allows the use of an adiabatic approximation to develop a more simplified potential energy with solely 1 degree of freedom. The reduced dimensional model is still able to qualitatively describe the results observed with the original 2-degrees-of-freedom potential energy landscape. Likewise, it is also used to study in a more simple manner the influence on the Lagrangian descriptors of a bifurcation, where some of the previous invariant manifolds emerge, even before it takes place., Comment: 16 pages, 22 figures

We apply the concept of Lagrangian descriptors to the dynamics on the Bunimovich stadium billiard, a 2D ergodic system with singular families of trajectories, namely, the bouncing ball and the whispering gallery orbits. They play a central role in structuring the phase space, which is unveiled here by means of the Lagrangian descriptors applied to the associated map on the boundary. More interestingly, we also consider the open stadium, which in the optical case (Fresnel's laws) can be directly related to recent microlaser experiments. We find that the structure of the emission profile of these systems can be easily described thanks to the open version of the Lagrangian descriptors., Comment: 6 pages, 6 figures

In this paper [published in Phys. Rev. E 102, 042210 (2020)], a new method for the calculation of excited chaotic eigenfunctions in arbitrary energy windows is presented. We demonstrate the feasibility of using wavefunctions localized on unstable periodic orbits as efficient basis sets for this task in classically chaotic systems. The number of required localized wavefunctions is only of the order of the ratio t H /t E , with t H the Heisenberg time and t E the Ehrenfest time. As an illustration, we present convincing results for a coupled two-dimensional quartic oscillator with chaotic dynamics., Comment: 7 pages, 4 figures

We adapt the concept of Lagrangian descriptors, which have been recently introduced as efficient indicators of phase space structures in chaotic systems, to unveil the key features of open maps. We apply them to the open tribaker map, a paradigmatic example not only in classical but also in quantum chaos. Our definition allows to identify in a very simple way the inner structure of the chaotic repeller, which is the fundamental invariant set that governs the dynamics of this system. The homoclinic tangles of periodic orbits (POs) that belong to this set are clearly found. This could also have important consequences for chaotic scattering and in the development of the semiclassical theory of short POs for open systems., Comment: 7 pages, 10 figures

We apply a recently developed semiclassical theory of short periodic orbits to the continuously open quantum tribaker map. In this paradigmatic system the trajectories are partially bounced back according to continuous reflectivity functions. This is relevant in many situations that include optical microresonators and more complicated boundary conditions. In a perturbative regime, the shortest periodic orbits belonging to the classical repeller of the open map - a cantor set given by a region of exactly zero reflectivity - prove to be extremely robust in supporting a set of long-lived resonances of the continuously open quantum maps. Moreover, for step like functions a significant reduction in the number needed is obtained, similarly to the completely open situation. This happens despite a strong change in the spectral properties when compared to the discontinuous reflectivity case., Comment: 6 pages, 4 figures. arXiv admin note: text overlap with arXiv:1604.01817

In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions at the same energy. The efficiency of the method, which is based on the use of a semiclassical basis set of localized wave functions, is demonstrated by applying it to the determination of the vibrational states of a realistic molecular system, namely the LiCN molecule., Comment: 22 pages, 14 figures

The usual identification of reactive trajectories for the calculation of reaction rates requires very time-consuming simulations, particularly if the environment presents memory effects. In this paper, we develop a new method that permits the identification of reactive trajectories in a system under the action of a stochastic colored driving. This method is based on the perturbative computation of the invariant structures that act as separatrices for reactivity. Furthermore, using this perturbative scheme, we have obtained a formally exact expression for the reaction rate in multidimensional systems coupled to colored noisy environments., Comment: 14 pages, 5 figures

The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing--free dividing surface. We show here that it is possible to define such optimal dividing surface in systems with non--Markovian friction. However, a more direct approach to rate calculation is based on invariant manifolds and avoids the use of a dividing surface altogether, Using that method we obtain an explicit expression for the rate of crossing an anharmonic potential barrier. The excellent performance of our method is illustrated with an application to a realistic model for LiNC$\rightleftharpoons$LiCN isomerization., Comment: 5 pages, 3 figures, 1 table

We extend the semiclassical theory of short periodic orbits [Phys. Rev. E {\bf 80}, 035202(R) (2009)] to partially open quantum maps. They correspond to classical maps where the trajectories are partially bounced back due to a finite reflectivity $R$. These maps are representative of a class that has many experimental applications. The open scar functions are conveniently redefined, providing a suitable tool for the investigation of these kind of systems. Our theory is applied to the paradigmatic partially open tribaker map. We find that the set of periodic orbits that belong to the classical repeller of the open map ($R=0$) are able to support the set of long-lived resonances of the partially open quantum map in a perturbative regime. By including the most relevant trajectories outside of this set, the validity of the approximation is extended to a broad range of $R$ values. Finally, we identify the details of the transition from qualitatively open to qualitatively closed behaviour, providing an explanation in terms of short periodic orbits., Comment: 6 pages, 4 figures

Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when the reactive system is coupled to an environment. The calculations made in this way then overestimate the reaction rate and the results depend critically on the choice of the dividing surface. In this Letter, we study the phase space of a stochastically driven system close to an energetic barrier in order to identify the geometric structure unambiguously determining the reactive trajectories, which is then incorporated in a simple rate formula for reactions in condensed phase that is both independent of the dividing surface and exact., Comment: 4 pages, 3 figures

It is shown that optimum control of dynamical localization (quantum suppression of classical diffusion) in the context of ultracold atoms in periodically shaken optical lattices subjected to time-periodic forces having equidistant zeros depends on the \textit{impulse} transmitted by the external force over half-period rather than on the force amplitude. This result provides a useful principle for optimally controlling dynamical localization in general periodic systems, which is capable of experimental realization., Comment: 7 pages, 6 figures

We study the dynamics of a two-level quantum system under the influence of sinusoidal driving in the intermediate frequency regime. Analyzing the Floquet quasienergy spectrum, we find combinations of the field parameters for which population transfer is optimal and takes place through a series of well defined steps of fixed duration. We also show how the corresponding evolution operator can be approximated at all times by a very simple analytical expression. We propose this model as being specially suitable for treating periodic driving at avoided crossings found in complex multi-level systems, and thus show a relevant application of our results to designing a control protocol in a realistic molecular model, Comment: 7 pages, 6 figures

We present a method to efficiently compute the eigenfunctions of classically chaotic systems. The key point is the definition of a modified Gram-Schmidt procedure which selects the most suitable elements from a basis set of scar functions localized along the shortest periodic orbits of the system. In this way, one benefits from the semiclassical dynamical properties of such functions. The performance of the method is assessed by presenting an application to a quartic two dimensional oscillator whose classical dynamics are highly chaotic. We have been able to compute the eigenfunctions of the system using a small basis set. An estimate of the basis size is obtained from the mean participation ratio. A thorough analysis of the results using different indicators, such as eigenstate reconstruction in the local representation, scar intensities, participation ratios, and error bounds, is also presented., Comment: 26 pages, 22 figures

The basic ingredients in a semiclassical theory are the classical invariant objects serving as a support for the quantization. Recent studies, mainly obtained on quantum maps, have led to the commonly accepted belief that it is the classical repeller -- the set of non escaping orbits in the future and past evolution -- the object that suitably plays this role in open scattering systems. In this paper we present numerical evidence warning that this may not always be the case. For this purpose we study recently introduced families of tribaker maps [L. Ermann, G.G. Carlo, J.M. Pedrosa, and M. Saraceno, Phys. Rev. E {\bf 85}, 066204 (2012)], which share the same asymptotic properties but differ in their short time behavior. We have found that although the eigenvalue distribution of the evolution operator of these maps follows the fractal Weyl law prediction, the theory of short periodic orbits for open maps fails to describe the resonance eigenfunctions of some of them. This is a strong indication that new elements must be included in the semiclassical description of open quantum systems., Comment: 7 pages, 9 figures

The identification of trajectories that contribute to the reaction rate is the crucial dynamical ingredient in any classical chemical reactivity calculation. This problem often requires a full scale numerical simulation of the dynamics, in particular if the reactive system is exposed to the influence of a heat bath. As an efficient alternative, we propose here to compute invariant surfaces in the phase space of the reactive system that separate reactive from nonreactive trajectories. The location of these invariant manifolds depends both on time and on the realization of the driving force exerted by the bath. These manifolds allow the identification of reactive trajectories simply from their initial conditions, without the need of any further simulation. In this paper, we show how these invariant manifolds can be calculated, and used in a formally exact reaction rate calculation based on perturbation theory for any multidimensional potential coupled to a noisy environment.

Quantum manifestations of the dynamics around resonant tori in perturbed Hamiltonian systems, dictated by the Poincar\'e--Birkhoff theorem, are shown to exist. They are embedded in the interactions involving states which differ in a number of quanta equal to the order of the classical resonance. Moreover, the associated classical phase space structures are mimicked in the quasiprobability density functions and their zeros., Comment: 5 pages, 3 figures, Full resolution figures available at http://www.df.uba.ar/users/wisniaki/publications.html

The transitory and stationary behavior of a quantum chaotic ratchet consisting of a biharmonic potential under the effect of different drivings in contact with a thermal environment is studied. For weak forcing and finite $\hbar$, we identify a strong dependence of the current on the structure of the chaotic region. Moreover, we have determined the robustness of the current against thermal fluctuations in the very weak coupling regime. In the case of strong forcing, the current is determined by the shape of a chaotic attractor. In both cases the temperature quickly stabilizes the ratchet, but in the latter it also destroys the asymmetry responsible for the current generation. Finally, applications to isomerization reactions are discussed., Comment: 6 pages, 5 figures

We numerically show fractal Weyl law behavior in an open Hamiltonian system that is described by a smooth potential and which supports numerous above-barrier resonances. This behavior holds even relatively far away from the classical limit. The complex resonance wave functions are found to be localized on the fractal classical repeller., Comment: 4 pages, 3 figures. to appear in Phys Rev E

We demonstrate the existence of superscarring in the LiNC=LiCN isomerization reaction described by a realistic potential interaction in the range of readily attainable experimental energies. This phenomenon arises as the effect of two periodic orbits appearing "out of the blue"in a saddle--node bifurcation taking place in the dynamics of the system. Potential practical consequences of this superlocalization in the corresponding wave functions are also considered., Comment: 6 pages, 5 figures. to appear in EPL

Vortices are known to play a key role in the dynamics of the quantum trajectories defined within the framework of the de Broglie-Bohm formalism of quantum mechanics. It has been rigourously proved that the motion of a vortex in the associated velocity field can induce chaos in these trajectories, and numerical studies have explored the rich variety of behaviors that due to their influence can be observed. In this paper, we go one step further and show how the theory of dynamical systems can be used to construct a general and systematic classification of such dynamical behaviors. This should contribute to establish some firm grounds on which the studies on the intrinsic stochasticity of Bohm's quantum trajectories can be based. An application to the two dimensional isotropic harmonic oscillator is presented as an illustration., Comment: 18 pages, 7 figures

Here we analyze the relationship between quantum contextuality and decoherence in interference experiments with matter particles by means of a simple reduced quantum-trajectory model, which attempts to simulate the behavior of the projections of multi-dimensional, system-plus-environment Bohmian trajectories onto the subspace of the reduced system. This model allows us to understand the crossing of the subsystem trajectories as a combined effect of interference quenching and erasure of ``which-way'' information, which can be of utility to interpret decoherence effects in many-dimensional systems where full Bohmian treatments become prohibitive computationally., Comment: 15 pages, 3 figures

Unstable periodic orbits are known to originate scars on some eigenfunctions of classically chaotic systems through recurrences causing that some part of an initial distribution of quantum probability in its vicinity returns periodically close to the initial point. In the energy domain, these recurrences are seen to accumulate quantum density along the orbit by a constructive interference mechanism when the appropriate quantization (on the action of the scarring orbit) is fulfilled. Other quantized phase space circuits, such as those defined by homoclinic tori, are also important in the coherent transport of quantum density in chaotic systems. The relationship of this secondary quantum transport mechanism with the standard mechanism for scarring is here discussed and analyzed., Comment: 6 pages, 6 figures

In addition to the well known scarring effect of periodic orbits, we show here that homoclinic and heteroclinic orbits, which are cornerstones in the theory of classical chaos, also scar eigenfunctions of classically chaotic systems when associated closed circuits in phase space are properly quantized, thus introducing strong quantum correlations. The corresponding quantization rules are also established. This opens the door for developing computationally tractable methods to calculate eigenstates of chaotic systems., Comment: 5 pages, 4 figures

The motion of a single vortex is able to originate chaos in the quantum trajectories defined in Bohm's interpretation of quantum mechanics. In this Letter, we show that this is also the case in the general situation, in which many interacting vortices exist. This result gives support to recent attempts in which Born's probability rule is derived in terms of an irreversible time evolution to equilibrium, rather than being postulated., Comment: 4 pages, 4 figures

Homoclinic motion plays a key role in the organization of classical chaos in Hamiltonian systems. In this Letter, we show that it also imprints a clear signature in the corresponding quantum spectra. By numerically studying the fluctuations of the widths of wavefunctions localized along periodic orbits we reveal the existence of an oscillatory behavior, that is explained solely in terms of the primary homoclinic motion. Furthermore, our results indicate that it survives the semiclassical limit., Comment: 5 pages, 4 figures

Long periodic orbits constitute a serious drawback in Gutzwiller's theory of chaotic systems, and then it would be desirable that other classical invariants, not suffering from the same problem, could be used in the quantization of such systems. In this respect, we demonstrate how a suitable dynamical analysis of chaotic quantum spectra unveils the fundamental role played by classical invariant areas related to the stable and unstable manifolds of short periodic orbits., Comment: 4 pages, 3 postscript figures

A complete theoretical treatment in many problems relevant to physics, chemistry, and biology requires considering the action of the environment over the system of interest. Usually the environment involves a relatively large number of degrees of freedom, this making the problem numerically intractable from a purely quantum-mechanical point of view. To overcome this drawback, a new class of quantum trajectories is proposed. These trajectories, based on the same grounds as Bohmian ones, are solely associated to the system reduced density matrix, since the evolution of the environment degrees of freedom is not considered explicitly. Within this approach, environment effects come into play through a time-dependent damping factor that appears in the system equations of motion. Apart from their evident computational advantage, this type of trajectories also results very insightful to understand the system decoherence. In particular, here we show the usefulness of these trajectories analyzing decoherence effects in interference phenomena, taking as a working model the well-known double-slit experiment., Comment: 8 pages, 3 figures

The effects of incoherence and decoherence in the double--slit experiment are studied using both optical and quantum--phenomenological models. The results are compared with experimental data obtained with cold neutrons., Comment: 8 pages, 3 figures

Quantum trajectories defined in the de Broglie--Bohm theory provide a causal way to interpret physical phenomena. In this Letter, we use this formalism to analyze the short time dynamics induced by unstable periodic orbits in a classically chaotic system, a situation in which scars are known to play a very important role. We find that the topologies of the quantum orbits are much more complicated than that of the scarring and associated periodic orbits, since the former have quantum interference built in. Thus scar wave functions are necessary to analyze the corresponding dynamics. Moreover, these topologies imply different return routes to the vicinity of the initial positions, and this reflects in the existence of different contributions in each peak of the survival probability function., Comment: 7 pages, 4 figures. Accepted for publication in Europhysics Letters

Unstable periodic orbits scar wave functions in chaotic systems. This also influences the associated spectra, that follow the otherwise universal Porter--Thomas intensity distribution. We show here how this deviation extend to other longer periodic orbits sharing some common dynamical characteristics. This indicates that the quantum mechanics of the system can be described quite simply with few orbits, up to the resolution associated to the corresponding length., Comment: 5 pages, 4 figures

In this paper we study in detail the localized wave functions defined in Phys. Rev. Lett. {\bf 76}, 1613 (1994), in connection with the scarring effect of unstable periodic orbits in highly chaotic Hamiltonian system. These functions appear highly localized not only along periodic orbits but also on the associated manifolds. Moreover, they show in phase space the hyperbolic structure in the vicinity of the orbit, something which translates in configuration space into the structure induced by the corresponding self--focal points. On the other hand, the quantum dynamics of these functions are also studied. Our results indicate that the probability density first evolves along the unstable manifold emanating from the periodic orbit, and localizes temporarily afterwards on only a few, short related periodic orbits. We believe that this type of studies can provide some keys to disentangle the complexity associated to the quantum mechanics of these kind of systems, which permits the construction of a simple explanation in terms of the dynamics of a few classical structures., Comment: 9 pages, 8 Postscript figures (low resolution). For high resolution versions of figs http://www.tandar.cnea.gov.ar/~wisniack/ To appear in Phys. Rev. E

The scarring effect of short unstable periodic orbits up to times of the order of the first recurrence is well understood. Much less is known, however, about what happens past this short-time limit. By considering the evolution of a dynamically averaged wave packet, we show that the dynamics for longer times is controlled by only a few related short periodic orbits and their interplay., Comment: 4 pages, 4 Postscript figures, submitted to Phys. Rev. Lett