MULTIPLE TIME-SCALE METHODS FOR CONSTANT-PRESSURE MOLECULAR-DYNAMICS SIMULATIONS OF MOLECULAR-SYSTEMS
MULTIPLE TIME-SCALE METHODS FOR CONSTANT-PRESSURE MOLECULAR-DYNAMICS SIMULATIONS OF MOLECULAR-SYSTEMS
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DOI：
10.1080/00268979400101241
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发表时间：
1994-10-10
影响因子：
1.7
通讯作者：
BERNE, BJ
中科院分区：
文献类型：
--
作者：
PROCACCI, P;BERNE, BJ
提出了一种基于可逆参考系传播子算法(r-RESPA)的高效积分方案，用于分子固体或液体的恒压分子动力学模拟。从Parrinello-Rhaman拉格朗日出发，对经典传播子进行Trotter分解，得到了该算法。这种r-RESPA方案使我们能够有效地模拟在恒压约束下凝聚相中完全柔性分子的动力学。该方法可用于研究向列相或塑性晶体等中间相，或研究压力对固体光谱性质的影响。
An efficient integration scheme is proposed based on the reversible reference system propagator algorithm (r-RESPA) for the molecular dynamics simulation of molecular solids or liquids at constant pressure. Starting from the Parrinello-Rhaman Lagrangian, the algorithm has been obtained using a Trotter factorization for the classical propagator. This r-RESPA scheme allows us to simulate efficiently the dynamics of completely flexible molecules in the condensed phases, under the constraint of constant pressure. The method may find potential application in the study of mesophases such as nematic or plastic crystals, or in studying the effect of pressure on the spectral properties of solids.