MOLECULAR-DYNAMICS AND QUANTUM MOLECULAR-DYNAMICS SIMULATIONS ON PARALLEL ARCHITECTURES

被引：1

作者：

VASHISHTA, P ^{[1
]}

KALIA, RK ^{[1
]}

NAKANO, A ^{[1
]}

YU, J ^{[1
]}

机构：

[1] LOUISIANA STATE UNIV,DEPT PHYS & ASTRON,BATON ROUGE,LA 70803

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS C-PHYSICS AND COMPUTERS | 1994年 / 5卷 / 02期

关键词：

D O I：

10.1142/S0129183194000325

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Efficient parallel molecular dynamics (MD) algorithm based on the multiple-time-step (MTS) approach is developed. The MTS-MD algorithm is used to study structural correlations in porous silica at densities 2.2 g/cm3 to 1.6 g/cm 3. Nature of phonons and effects of hydrostatic pressure in solid C60 is studied using the tight-binding MD method within a unified interaction model which includes intermolecular and intra-molecular interactions.

引用

页码：281 / 283

页数：3

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