期刊
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
卷 467, 期 2131, 页码 2112-2126出版社
ROYAL SOC
DOI: 10.1098/rspa.2010.0563
关键词
CRYSTAL; ab initio; electronic structure calculations
CRYSTAL is an ab initio electronic structure program, based on the linear combination of atomic orbitals, for periodic systems. This paper concerns the ability of CRYSTAL to exploit massively parallel computer hardware. A brief review of the theory, numerical implementations and parallel solutions will be given and some of the functionalities and capabilities highlighted. Some features that are unique to CRYSTAL will be described and development plans outlined.
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