Weinan E

String method for the study of rare events

We present an efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e., smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in configuration space. Free energy barriers and transition rates can then be determined by a standard umbrella sampling around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented.

The heterogeneous multiscale method

The heterogeneous multiscale method (HMM), a general framework for designing multiscale algorithms, is reviewed. Emphasis is given to the error analysis that comes naturally with the framework. Examples of finite element and finite difference HMM are presented. Applications to dynamical systems and stochastic simulation algorithms with multiple time scales, spall fracture and heat conduction in microprocessors are discussed.

Simplified and improved string method for computing the minimum energy paths in barrier-crossing events

We present a simplified and improved version of the string method, originally proposed by E et al. [Phys. Rev. B 66, 052301 (2002)] for identifying the minimum energy paths in barrier-crossing events. In this new version, the step of projecting the potential force to the direction normal to the string is eliminated and the full potential force is used in the evolution of the string. This not only simplifies the numerical procedure, but also makes the method more stable and accurate. We discuss the algorithmic details of the improved string method, analyze its stability, accuracy and efficiency, and illustrate it via numerical examples. We also show how the string method can be combined with the climbing image technique for the accurate calculation of saddle points and we present another algorithm for the accurate calculation of the unstable directions at the saddle points.

Generalized variational principles, global weak solutions and behavior with random initial data for systems of conservation laws arising in adhesion particle dynamics

We study systems of conservation laws arising in two models of adhesion particle dynamics. The first is the system of free particles which stick under collision. The second is a system of gravitationally interacting particles which also stick under collision. In both cases, mass and momentum are conserved at the collisions, so the dynamics is described by 2×2 systems of conservations laws. We show that for these systems, global weak solutions can be constructed explicitly using the initial data by a procedure analogous to the Lax-Oleinik variational principle for scalar conservation laws. However, this weak solution is not unique among weak solutions satisfying the standard entropy condition. We also study a modified gravitational model in which, instead of momentum, some other weighted velocity is conserved at collisions. For this model, we prove both existence and uniqueness of global weak solutions. We then study the qualitative behavior of the solutions with random initial data. We show that for continuous but nowhere differentiable random initial velocities, all masses immediately concentrate on points even though they were continuously distributed initially, and the set of shock locations is dense.

Transition-Path Theory and Path-Finding Algorithms for the Study of Rare Events

Transition-path theory is a theoretical framework for describing rare events in complex systems. It can also be used as a starting point for developing efficient numerical algorithms for analyzing such rare events. Here we review the basic components of transition-path theory and path-finding algorithms. We also discuss connections with the classical transition-state theory.

Analysis of the heterogeneous multiscale method for elliptic homogenization problems

The heterogeneous multiscale method (HMM) is applied to various parabolic problems with multiscale coefficients. These problems can be either linear or nonlinear. Optimal estimates are proved for the error between the HMM solution and the homogenized solution.

Onsager's conjecture on the energy conservation for solutions of Euler's equation

We give a simple proof of a result conjectured by Onsager [1] on energy conservation for weak solutions of Eulers equation.

Nested stochastic simulation algorithm for chemical kinetic systems with disparate rates

An efficient simulation algorithm for chemical kinetic systems with disparate rates is proposed. This new algorithm is quite general, and it amounts to a simple and seamless modification of the classical stochastic simulation algorithm (SSA), also known as the Gillespie [J. Comput. Phys. 22, 403 (1976); J. Phys. Chem. 81, 2340 (1977)] algorithm. The basic idea is to use an outer SSA to simulate the slow processes with rates computed from an inner SSA which simulates the fast reactions. Averaging theorems for Markov processes can be used to identify the fast and slow variables in the system as well as the effective dynamics over the slow time scale, even though the algorithm itself does not rely on such information. This nested SSA can be easily generalized to systems with more than two separated time scales. Convergence and efficiency of the algorithm are discussed using the established error estimates and illustrated through examples.

Matching conditions in atomistic-continuum modeling of materials.

A new class of matching conditions between the atomistic and continuum regions is presented for the multiscale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and at the same time minimize the reflection of phonons at the interface. These matching conditions can be made adaptive if we choose appropriate weight functions. Applications to dislocation dynamics and friction between two-dimensional atomically flat crystal surfaces are described.

Projection method I: convergence and numerical boundary layers

This is the first of a series of papers on the subject of projection methods for viscous incompressible flow calculations. The purpose of these papers is to provide a thorough understanding of the ...