A METROPOLIS ADJUSTED NOSE-HOOVER THERMOSTAT

被引：11
作者：
Leimkuhler, Benedict [1 ,2 ]
Reich, Sebastian [3 ]
机构：
[1] Univ Edinburgh, Maxwell Inst, Edinburgh EH9 3JZ, Midlothian, Scotland
[2] Univ Edinburgh, Sch Math, Edinburgh EH9 3JZ, Midlothian, Scotland
[3] Univ Potsdam, Inst Math, D-14469 Potsdam, Germany
来源：
ESAIM-MATHEMATICAL MODELLING AND NUMERICAL ANALYSIS-MODELISATION MATHEMATIQUE ET ANALYSE NUMERIQUE | 2009年 / 43卷 / 04期
关键词：
Molecular dynamics; thermostats; hybrid Monte Carlo; canonical ensemble; HYBRID MONTE-CARLO; TEMPERATURE MOLECULAR-DYNAMICS; PHASE-SPACE; FORMULATION; SIMULATION; ALGORITHM;
D O I：
10.1051/m2an/2009023
中图分类号：
O29 [应用数学];
学科分类号：
070104 ;
摘要：
We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nose-Hoover constant temperature formulation and the generalized hybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methods only the thermostat degree of freedom is stochastically resampled during a Monte Carlo step.
引用
收藏
页码：743 / 755
页数：13
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