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Title: Temperature-accelerated dynamics for simulation of infrequent events

Abstract

We present a method for accelerating dynamic simulations of activated processes in solids. By raising the temperature, but allowing only those events that should occur at the original temperature, the time scale of a simulation is extended by orders of magnitude compared to ordinary molecular dynamics, while preserving the correct dynamics at the original temperature. The main assumption behind the method is harmonic transition state theory. Importantly, the method does not require any prior knowledge about the transition mechanisms. As an example, the method is applied to a study of surface diffusion, where concerted processes play a key role. In the example, times of hours are achieved at a temperature of 150 K. (c) 2000 American Institute of Physics.

Authors:
 [1];  [1]
  1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
Publication Date:
OSTI Identifier:
20216528
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 112; Journal Issue: 21; Other Information: PBD: 1 Jun 2000; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; SOLID STATE PHYSICS; SIMULATION; DIFFUSION; SURFACES; MOLECULAR DYNAMICS METHOD; THEORETICAL DATA

Citation Formats

Soerensen, Mads R., and Voter, Arthur F. Temperature-accelerated dynamics for simulation of infrequent events. United States: N. p., 2000. Web. doi:10.1063/1.481576.
Soerensen, Mads R., & Voter, Arthur F. Temperature-accelerated dynamics for simulation of infrequent events. United States. doi:10.1063/1.481576.
Soerensen, Mads R., and Voter, Arthur F. Thu . "Temperature-accelerated dynamics for simulation of infrequent events". United States. doi:10.1063/1.481576.
@article{osti_20216528,
title = {Temperature-accelerated dynamics for simulation of infrequent events},
author = {Soerensen, Mads R. and Voter, Arthur F.},
abstractNote = {We present a method for accelerating dynamic simulations of activated processes in solids. By raising the temperature, but allowing only those events that should occur at the original temperature, the time scale of a simulation is extended by orders of magnitude compared to ordinary molecular dynamics, while preserving the correct dynamics at the original temperature. The main assumption behind the method is harmonic transition state theory. Importantly, the method does not require any prior knowledge about the transition mechanisms. As an example, the method is applied to a study of surface diffusion, where concerted processes play a key role. In the example, times of hours are achieved at a temperature of 150 K. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.481576},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 21,
volume = 112,
place = {United States},
year = {2000},
month = {6}
}