Two algorithms to compute projected correlation functions in molecular dynamics simulations
Two algorithms to compute projected correlation functions in molecular dynamics simulations
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DOI：
10.1063/1.4868653
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发表时间：
2014-03-28
影响因子：
4.4
通讯作者：
Rotenberg, Benjamin
中科院分区：
文献类型：
--
作者：
Carof, Antoine;Vuilleumier, Rodolphe;Rotenberg, Benjamin
给出了可观测的Mori-zwanzig正交动力学的显式推导，并由此引出了两种实用的算法来精确地计算分子动力学轨迹中的投影可观(如随机噪声)和投影关联函数(如记忆核)。然后将这些算法应用于研究标记粒子在Lennard-Jones流体中的扩散动力学、相关随机噪声的性质以及相应记忆核的分解。(C)2014 AIP出版有限责任公司。
An explicit derivation of the Mori-Zwanzig orthogonal dynamics of observables is presented and leads to two practical algorithms to compute exactly projected observables (e. g., random noise) and projected correlation function (e. g., memory kernel) from a molecular dynamics trajectory. The algorithms are then applied to study the diffusive dynamics of a tagged particle in a Lennard-Jones fluid, the properties of the associated random noise, and a decomposition of the corresponding memory kernel. (C) 2014 AIP Publishing LLC.