Path Factorization Approach to Stochastic Simulations

被引:33
作者
Athenes, Manuel [1 ]
Bulatov, Vasily V. [2 ]
机构
[1] CEA, DEN, Serv Rech Met Phys, F-91191 Gif Sur Yvette, France
[2] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA
关键词
MONTE-CARLO SIMULATION; MARKOV-CHAINS; ALGORITHMS; DIFFUSION;
D O I
10.1103/PhysRevLett.113.230601
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The computational efficiency of stochastic simulation algorithms is notoriously limited by the kinetic trapping of the simulated trajectories within low energy basins. Here we present a new method that overcomes kinetic trapping while still preserving exact statistics of escape paths from the trapping basins. The method is based on path factorization of the evolution operator and requires no prior knowledge of the underlying energy landscape. The efficiency of the new method is demonstrated in simulations of anomalous diffusion and phase separation in a binary alloy, two stochastic models presenting severe kinetic trapping.
引用
收藏
页数:5
相关论文
共 33 条
[1]   Identification of novel diffusion cycles in B2 ordered phases by Monte Carlo simulation [J].
Athenes, M ;
Bellon, P ;
Martin, G .
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1997, 76 (03) :565-585
[2]   Effects of atomic mobilities on phase separation kinetics:: A Monte-Carlo study [J].
Athènes, M ;
Bellon, P ;
Martin, G .
ACTA MATERIALIA, 2000, 48 (10) :2675-2688
[3]   Reduction of chemical reaction networks through delay distributions [J].
Barrio, Manuel ;
Leier, Andre ;
Marquez-Lago, Tatiana T. .
JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (10)
[4]   Kinetic activation-relaxation technique [J].
Beland, Laurent Karim ;
Brommer, Peter ;
El-Mellouhi, Fedwa ;
Joly, Jean-Francois ;
Mousseau, Normand .
PHYSICAL REVIEW E, 2011, 84 (04)
[5]   Transition path sampling: Throwing ropes over rough mountain passes, in the dark [J].
Bolhuis, PG ;
Chandler, D ;
Dellago, C ;
Geissler, PL .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2002, 53 :291-318
[6]   NEW ALGORITHM FOR MONTE-CARLO SIMULATION OF ISING SPIN SYSTEMS [J].
BORTZ, AB ;
KALOS, MH ;
LEBOWITZ, JL .
JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :10-18
[7]   Dynamical integration of a Markovian web: A first passage time approach [J].
Boulougouris, Georgios C. ;
Theodorou, Doros N. .
JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (08)
[8]  
Clouet E., 2010, ASM Int., V22A, P203
[9]   Transition path sampling for discrete master equations with absorbing states [J].
Eidelson, Nathan ;
Peters, Baron .
JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (09)
[10]   EXACT STOCHASTIC SIMULATION OF COUPLED CHEMICAL-REACTIONS [J].
GILLESPIE, DT .
JOURNAL OF PHYSICAL CHEMISTRY, 1977, 81 (25) :2340-2361