He和类He离子基态能量与波函数的变分计算

在研究Pekeris模型的基础上,提出了一种包含坐标张弛系数的试探波函数,同时利用Matlab(或者Mathematica)语言,开发了一个运用变分法对三体问题进行计算的软件程序.在此基础上对He原子和类He离子的基态能量和解析波函数进行了变分计算,得到了比较理想的结果.这表明,采用Matlab或Mathematica设计的软件,在处理变分法问题时,在运算功能、数据的可靠性和准确度方面都是很具潜力的.     

Thermodynamic Transformations of Nonequilibrium States

We consider a macroscopic system in contact with boundary reservoirs and/or under the action of an external field. We discuss the case in which the external forcing depends explicitly on time and drives the system from a nonequilibrium state to another one. In this case the amount of energy dissipated along the transformation becomes infinite when an unbounded time window is considered. Following the general proposal by Oono and Paniconi and using results of the macroscopic fluctuation theory, we give a natural definition of a renormalized work. We then discuss its thermodynamic relevance by showing that it satisfies a Clausius inequality and that quasi static transformations minimize the renormalized work. In addition, we connect the renormalized work to the quasi potential describing the fluctuations in the stationary nonequilibrium ensemble. The latter result provides a characterization of the quasi potential that does not involve rare fluctuations.     

A Variational Principle for KPP Front Speeds in Temporally Random Shear Flows

We establish the variational principle of Kolmogorov-Petrovsky-Piskunov (KPP) front speeds in temporally random shear flows with sufficiently decaying correlations. A key quantity in the variational principle is the almost sure Lyapunov exponent of a heat operator with random potential. To prove the variational principle, we use the comparison principle of solutions, the path integral representation of solutions, and large deviation estimates of the associated stochastic flows. The variational principle then allows us to analytically bound the front speeds. The speed bounds imply the linear growth law in the regime of large root mean square shear amplitude at any fixed temporal correlation length, and the sublinear growth law if the temporal decorrelation is also large enough, the so-called bending phenomenon.     

Non Equilibrium Current Fluctuations in Stochastic Lattice Gases

We study current fluctuations in lattice gases in the macroscopic limit extending the dynamic approach for density fluctuations developed in previous articles. More precisely, we establish a large deviation principle for a space-time fluctuation j of the empirical current with a rate functional I(j). We then estimate the probability of a fluctuation of the average current over a large time interval; this probability can be obtained by solving a variational problem for the functional I. We discuss several possible scenarios, interpreted as dynamical phase transitions, for this variational problem. They actually occur in specific models. We finally discuss the time reversal properties of I and derive a fluctuation relationship akin to the Gallavotti-Cohen theorem for the entropy production.     

A Simple Discrete Model of Brownian Motors: Time-periodic Markov Chains

In this paper, we consider periodically inhomogeneous Markov chains, which can be regarded as a simple version of physical model—Brownian motors. We introduce for them the concepts of periodical reversibility, detailed balance, entropy production rate and circulation distribution. We prove the equivalence of the following statements: The time-periodic Markov chain is periodically reversible; It is in detailed balance; Kolmogorov's cycle condition is satisfied; Its entropy production rate vanishes; Every circuit and its reversed circuit have the same circulation weight. Hence, in our model of Markov chains, the directed transport phenomenon of Brownian motors, i.e. the existence of net circulation, can occur only in nonequilibrium and irreversible systems. Moreover, we verify the large deviation property and the Gallavotti-Cohen fluctuation theorem of sample entropy production rates of the Markov chain.     

Smooth Dynamics and New Theoretical Ideas in Nonequilibrium Statistical Mechanics

This paper reviews various applications of the theory of smooth dynamical systems to conceptual problems of nonequilibrium statistical mecanics. We adopt a new point of view which has emerged progressively in recent years, and which takes seriously into account the chaotic character of the microscopic time evolution. The emphasis is on nonequilibrium steady states rather than the traditional approach to equilibrium point of view of Boltzmann. The nonequilibrium steady states, in presence of a Gaussian thermostat, are described by SRB measures. In terms of these one can prove the Gallavotti–Cohen fluctuation theorem. One can also prove a general linear response formula and study its consequences, which are not restricted to near-equilibrium situations. At equilibrium one recovers in particular the Onsager reciprocity relations. Under suitable conditions the nonequilibrium steady states satisfy the pairing theorem of Dettmann and Morriss. The results just mentioned hold so far only for classical systems; they do not involve large size, i.e., they hold without a thermodynamic limit.     

Reconstruction on Trees and Spin Glass Transition

Consider an information source generating a symbol at the root of a tree network whose links correspond to noisy communication channels, and broadcasting it through the network. We study the problem of reconstructing the transmitted symbol from the information received at the leaves. In the large system limit, reconstruction is possible when the channel noise is smaller than a threshold.We show that this threshold coincides with the dynamical (replica symmetry breaking) glass transition for an associated statistical physics problem. Motivated by this correspondence, we derive a variational principle which implies new rigorous bounds on the reconstruction threshold. Finally, we apply a standard numerical procedure used in statistical physics, to predict the reconstruction thresholds in various channels. In particular, we prove a bound on the reconstruction problem for the antiferromagnetic “Potts” channels, which implies, in the noiseless limit, new results on random proper colorings of infinite regular trees.This relation to the reconstruction problem also offers interesting perspective for putting on a clean mathematical basis the theory of glasses on random graphs. PACS: 02.50.−r (Probability theory, stochastic processes, and statistics), 64.70.Pf (Glass transitions), 89.75.Hc (Networks and genealogical trees)     

Memory effects and heat transport in one-dimensional insulators

We study the dynamical correlation functions and heat conduction for the simplest model of quasi one-dimensional (1d) dielectric crystal i.e. a chain of classical particles coupled by quadratic and cubic intersite potential. Even in the weakly nonlinear regime, numerical simulation on long enough chains reveal sizeable deviations from the perturbative results in the form of a slower decay of correlations in equilibrium. Their origin can be traced back to the subtle nonlinear effects described by mode-coupling theories. Measures of thermal conductivity with nonequilibrium molecular-dynamics method confirm the relevance of such effects for low-dimensional lattices even at very low temperatures. Received 20 April 2000     

Some dynamical property of the Tsallis distribution from a Fokker-Planck equation

This paper studies the possible dynamical property of the Tsallis distribution from a Fokker--Planck equation. For the Langevin dynamical system with an {arbitrary} potential function, Markovian friction and Gaussian white noise, it shows that the current form of Tsallis distribution cannot describe any nonequilibrium dynamics of the system, and it only stands for a simple isothermal situation of the system governed by a potential field. So the form of Tsallis distribution and many existing applications using the Tsallis distribution need to be reconsidered.     

Functional renormalization description of the roughening transition

We reconsider the problem of the static thermal roughening of an elastic manifold at the critical dimension d=2 in a periodic potential, using a perturbative Functional Renormalization Group approach. Our aim is to describe the effective potential seen by the manifold below the roughening temperature on large length scales. We obtain analytically a flow equation for the potential and surface tension of the manifold, valid for low temperatures. On a length scale L, the renormalized potential is made up of a succession of quasi parabolic wells, matching onto one another in a singular region of width for large L. For strong periodic potential, the perturbation theory breaks down, and we argue, based on a variational calculation, that the transition becomes first order. We also obtain numerically the step energy as a function of temperature, and relate our results to the existing experimental data on ⁴He. Finally, we examine the case of a non local elasticity which is realized physically for the contact line. Received 16 April 1999 and Received in final form 11 October 1999     

Flexible and Efficient Inference with Particles for the Variational Gaussian Approximation

Variational inference is a powerful framework, used to approximate intractable posteriors through variational distributions. The de facto standard is to rely on Gaussian variational families, which come with numerous advantages: they are easy to sample from, simple to parametrize, and many expectations are known in closed-form or readily computed by quadrature. In this paper, we view the Gaussian variational approximation problem through the lens of gradient flows. We introduce a flexible and efficient algorithm based on a linear flow leading to a particle-based approximation. We prove that, with a sufficient number of particles, our algorithm converges linearly to the exact solution for Gaussian targets, and a low-rank approximation otherwise. In addition to the theoretical analysis, we show, on a set of synthetic and real-world high-dimensional problems, that our algorithm outperforms existing methods with Gaussian targets while performing on a par with non-Gaussian targets.     

Escaping from nonhyperbolic chaotic attractors

The noise-induced escape process from a nonhyperbolic chaotic attractor is of physical and fundamental importance. We address this problem by uncovering the general mechanism of escape in the relevant low noise limit using the Hamiltonian theory of large fluctuations and by establishing the crucial role of the primary homoclinic tangency closest to the basin boundary in the dynamical process. In order to demonstrate that, we provide an unambiguous solution of the variational equations from the Hamiltonian theory. Our results are substantiated with the help of physical and dynamical paradigms, such as the Hénon and the Ikeda maps. It is further pointed out that our findings should be valid for driven flow systems and for experimental data.     

Dynamical Large Deviations for a Boundary Driven Stochastic Lattice Gas Model with Many Conserved Quantities

We prove the dynamical large deviations for a particle system in which particles may have different velocities. We assume that we have two infinite reservoirs of particles at the boundary: this is the so-called boundary driven process. The dynamics we considered consists of a weakly asymmetric simple exclusion process with collision among particles having different velocities.     

Dynamical chaos in the Lorentz lattice gas

This paper provides an introduction to the applications of dynamical systems theory to nonequilibrium statistical mechanics, in particular to a study of nonequilibrium phenomena in Lorentz lattice gases with stochastic collision rules. Using simple arguments, based upon discussions in the mathematical literature, we show that such lattice gases belong to the category of dynamical systems with positive Lyapunov exponents. This is accomplished by showing how such systems can be expressed in terms of continuous phase space variables. Expressions for the Lyapunov exponent of a one-dimensional Lorentz lattice gas with periodic boundaries are derived. Other quantities of interest for the theory of irreversible processes are discussed.     

Complexity for Extended Dynamical Systems

We consider dynamical systems for which the spatial extension plays an important role. For these systems, the notions of attractor, ϵ-entropy and topological entropy per unit time and volume have been introduced previously. In this paper we use the notion of Kolmogorov complexity to introduce, for extended dynamical systems, a notion of complexity per unit time and volume which plays the same role as the metric entropy for classical dynamical systems. We introduce this notion as an almost sure limit on orbits of the system. Moreover we prove a kind of variational principle for this complexity.     

Second Variational Formulae for Dimension Spectra

Consider basic set for Axiom A diffeomorphism on compact surface.We derive second variational formulae for the dimension spectra of equilibrium state on the basic set with respect to the perturbations of both the potential and\break the dynamical system.In particular we obtain a second variational formula for the Hausdorff dimension of the basic set.These results will find their use in the study of a quadratic extremal problem for multifrcatal analysis.     

Nonlinear and nonequilibrium dynamics in geomaterials

The transition from linear to nonlinear dynamical elasticity in rocks is of considerable interest in seismic wave propagation as well as in understanding the basic dynamical processes in consolidated granular materials. We have carried out a careful experimental investigation of this transition for Berea and Fontainebleau sandstones. Below a well-characterized strain, the materials behave linearly, transitioning beyond that point to a nonlinear behavior which can be accurately captured by a simple macroscopic dynamical model. At even higher strains, effects due to a driven nonequilibrium state, and relaxation from it, complicate the characterization of the nonlinear behavior.     

A method for tractable dynamical studies of single and double shock compression

A new multiscale simulation method is formulated for the study of shocked materials. The method combines molecular dynamics and the Euler equations for compressible flow. Treatment of the difficult problem of the spontaneous formation of multiple shock waves due to material instabilities is enabled with this approach. The method allows the molecular dynamics simulation of the system under dynamical shock conditions for orders of magnitude longer time periods than is possible using the popular nonequilibrium molecular dynamics approach. An example calculation is given for a model potential for silicon in which a computational speedup of 10(5) is demonstrated. Results of these simulations are consistent with the recent experimental observation of an anomalously large elastic precursor on the nanosecond time scale.