期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 180, 期 10, 页码 1753-1759出版社
ELSEVIER
DOI: 10.1016/j.cpc.2009.04.022
关键词
Second-order; Elastic; Constants
资金
- US Office of Naval Research (ONR)
- MURI [N00014-06-1-0459]
An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL program is described. Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each applied strain. Point group symmetry is exploited to reduce the number of needed deformations according to Laue classes. A set of test cases covering many of the crystal classes is used to document the numerical accuracy of the scheme, and to define default values of the computational parameters so as to reduce the input file to a single keyword. (C) 2009 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据