Concurrent coupling of length scales: Methodology and application

被引：493

作者：

Broughton, JQ ^{[1
]}

Abraham, FF

Bernstein, N

Kaxiras, E

机构：

[1] USN, Res Lab, Complex Syst Theory Branch, Washington, DC 20375 USA

[2] IBM Corp, Almaden Res Ctr, Div Res, San Jose, CA 95120 USA

[3] Harvard Univ, Dept Phys, Div Engn & Appl Sci, Cambridge, MA 02138 USA

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.60.2391

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A strategic objective of computational materials physics is the accurate description of specific materials on length scales approaching the meso and macroscopic. We report on progress towards this goal by describing a seamless coupling of continuum to statistical to quantum mechanics, involving an algorithm, implemented on a parallel computer, for handshaking between finite elements, molecular dynamics, and semiempirical tight binding. We illustrate and validate the methodology using the example of crack propagation in silicon.

引用

页码：2391 / 2403

页数：13

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