Analysis of serial and parallel algorithms for use in molecular dynamics. Review and proposals

被引：3

作者：

Mazzone, AM ^{[1
]}

机构：

[1] CNR, LAMEL, I-40129 Bologna, Italy

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS C | 1998年 / 9卷 / 01期

关键词：

molecular dynamics; numerical methods; crystalline lattices;

D O I：

10.1142/S0129183198000145

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

This work analyzes the stability and accuracy of multistep methods, either for serial or parallel calculations, applied to molecular dynamics simulations. Numerical testing is made by evaluating the equilibrium configurations of mono-elemental crystalline lattices of metallic and semiconducting type (Ag and Si, respectively) and of a cubic CuY compound.

引用

页码：179 / 194

页数：16

共 17 条

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].