EFFICIENT ABINITIO MOLECULAR-DYNAMICS SIMULATIONS OF CARBON

被引：39

作者：

DRABOLD, DA

WANG, RP

KLEMM, S

SANKEY, OF

DOW, JD

机构：

[1] ARIZONA STATE UNIV,DEPT PHYS,TEMPE,AZ 85287

[2] MINNESOTA SUPERCOMP CTR INC,1200 WASHINGTON AVE SO,MINNEAPOLIS,MN 55145

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.43.5132

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We evaluate an ab initio scheme for performing molecular-dynamics simulations of elemental carbon. The method involves no free parameters and has been rigorously tested in a wide range of bonding environments. For elemental covalent systems this approach has an accuracy comparable to other density-functional schemes, and is more efficient. Carbon microclusters, bulk diamond, and graphite are discussed. The vibrational spectrum of C4 is examined in detail with a Bayesian probability theoretic analysis of the vibrational modes of the molecule at a variety of kinetic temperatures.

引用

页码：5132 / 5134

页数：3

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