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
收藏
页码：281 / 283
页数：3
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