Investigating rare events by transition interface sampling

被引：69

作者：

Moroni, D

van Erp, TS

Bolhuis, PG

机构：

[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands

[2] Ecole Normale Super Lyon, Ctr Europeen Calcul Atom & Mol, Phys Lab, F-69364 Lyon 07, France

来源：

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS | 2004年 / 340卷 / 1-3期

关键词：

rare events; rate constants; transition path sampling;

D O I：

10.1016/j.physa.2004.04.033

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We briefly review simulation schemes for the investigation of rare transitions and resume the recently introduced transition interface sampling, a method in which the computation of rate constants is recast into the computation of fluxes through interfaces dividing the reactant and product state. (C) 2004 Elsevier B.V. All rights reserved.

引用

收藏

页码：395 / 401

页数：7

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