Forward flux sampling for rare event simulations

被引:371
作者
Allen, Rosalind J. [1 ]
Valeriani, Chantal [1 ]
ten Wolde, Pieter Rein [2 ]
机构
[1] Univ Edinburgh, Sch Phys & Astron, SUPA, Edinburgh EH9 3JZ, Midlothian, Scotland
[2] FOM Inst Atom & Mol Phys, NL-1098 XG Amsterdam, Netherlands
基金
英国工程与自然科学研究理事会;
关键词
RATE CONSTANTS; NUCLEATION; ROBUSTNESS; DYNAMICS; COMPLEX; MODELS;
D O I
10.1088/0953-8984/21/46/463102
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Rare events are ubiquitous in many different fields, yet they are notoriously difficult to simulate because few, if any, events are observed in a conventional simulation run. Over the past several decades, specialized simulation methods have been developed to overcome this problem. We review one recently developed class of such methods, known as forward flux sampling. Forward flux sampling uses a series of interfaces between the initial and final states to calculate rate constants and generate transition paths for rare events in equilibrium or nonequilibrium systems with stochastic dynamics. This review draws together a number of recent advances, summarizes several applications of the method and highlights challenges that remain to be overcome.
引用
收藏
页数:21
相关论文
共 103 条
[61]   Transition pathways in complex systems: Application of the finite-temperature string method to the alanine dipeptide [J].
Ren, W ;
Vanden-Eijnden, E ;
Maragakis, P ;
E, WN .
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (13)
[62]   Multiple state transition path sampling [J].
Rogal, Jutta ;
Bolhuis, Peter G. .
JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (22)
[63]   MONTE-CARLO CALCULATION OF THE AVERAGE EXTENSION OF MOLECULAR CHAINS [J].
ROSENBLUTH, MN ;
ROSENBLUTH, AW .
JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (02) :356-359
[64]  
Sanders DP, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.132101
[65]   Evidence for out-of-equilibrium crystal nucleation in suspensions of oppositely charged colloids [J].
Sanz, Eduardo ;
Valeriani, Chantal ;
Frenkel, Daan ;
Dijkstra, Marjolein .
PHYSICAL REVIEW LETTERS, 2007, 99 (05)
[66]   Out-of-equilibrium processes in suspensions of oppositely charged colloids: liquid-to-crystal nucleation and gel formation [J].
Sanz, Eduardo ;
Valeriani, Chantal ;
Vissers, Teun ;
Fortini, Andrea ;
Leunissen, Mirjam E. ;
van Blaaderen, Alfons ;
Frenkel, Daan ;
Dijkstra, Marjolein .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (49)
[67]   Nucleation in the presence of slow microscopic dynamics [J].
Sear, Richard P. .
JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (21)
[68]   Nucleation at contact lines where fluid-fluid interfaces meet solid surfaces [J].
Sear, Richard P. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (46)
[69]   Heterogeneous and homogeneous nucleation compared: Rapid nucleation on microscopic impurities [J].
Sear, RP .
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (10) :4985-4989
[70]   A computational study of homogeneous liquid-vapor nucleation in the Lennard-Jones fluid [J].
Shen, VK ;
Debenedetti, PG .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (08) :3581-3589