COMPUTER-SIMULATION OF SOLID C-60 USING MULTIPLE TIME-STEP ALGORITHMS

被引：44

作者：

PROCACCI, P ^{[1
]}

BERNE, BJ ^{[1
]}

机构：

[1] UNIV FLORENCE, DEPT CHEM, SPETTROSCOPIA MOLEC LAB, I-50121 FLORENCE, ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 03期

关键词：

D O I：

10.1063/1.467682

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The reversible reference system propagator algorithm (r-RESPA), based on a Trotter factorization of the classical propagator, is tested in a molecular dynamics simulation of solid C-60 We show how, with an appropriate subdivision of the interaction potential and with a careful balancing of the integration parameters, one can adopt large time steps and impressively efficient r-RESPA integrators which yield the same dynamics obtained by means of the small time-step Verlet algorithm. The results presented here show that the use of r-RESPA integrators speeds up the simulation by a factor of between 20-40 with respect to the standard Verlet algorithms.

引用

页码：2421 / 2431

页数：11

共 43 条

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