Tight-binding bond order potential and forces for atomistic simulations

被引：6

作者：

Aoki, M ^{[1
]}

Horsfield, AP ^{[1
]}

Pettifor, DG ^{[1
]}

机构：

[1] UNIV OXFORD,DEPT MAT,OXFORD OX1 3PH,ENGLAND

来源：

JOURNAL OF PHASE EQUILIBRIA | 1997年 / 18卷 / 06期

关键词：

D O I：

10.1007/BF02665820

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 formalism of a new bond order potential is described in detail, including very recent developments-most notably the implementation of a numerically stable recursive algorithm for obtaining the coefficients of the many-atom expansion, This tight-binding Green's function method is efficient, the computer time scaling linearly with number of atoms. Technical notes on the proof of the central results and on handling the integration of Green's functions are attached.

引用

页码：614 / 623

页数：10

共 18 条

[1] BOND ORDER POTENTIALS - A STUDY OF S-VALENT AND SP-VALENT SYSTEMS [J].