Stochastic thermostats: comparison of local and global schemes
Stochastic thermostats: comparison of local and global schemes
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DOI：
10.1016/j.cpc.2008.01.006
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发表时间：
2008-07-01
影响因子：
6.3
通讯作者：
Parrinello, Michele
中科院分区：
文献类型：
--
作者：
Bussi, Giovanni;Parrinello, Michele
我们展示了最近引入的随机恒温器 [J.化学。物理。 126(2007)014101]可以认为是Langevin恒温器的全球版本。我们从形式的角度并通过对 Lennard-Jones 液体模型的实际计算来比较全局方案和局部方案（Langevin）。与局部方案不同的是，全局恒温器保留了各种耦合参数的动态特性，并允许更快地对相空间进行采样。 (C) 2008 Elsevier B.V. 保留所有权利。
We show that a recently introduced stochastic thermostat [J. Chem. Phys. 126 (2007) 014101] can be considered as a global version of the Langevin thermostat. We compare the global scheme and the local one (Langevin) from a formal point of view and through practical calculations on a model Lennard-Jones liquid. At variance with the local scheme, the global thermostat preserves the dynamical properties for a wide range of coupling parameters, and allows for a faster sampling of the phase-space. (C) 2008 Elsevier B.V. All rights reserved.