Density-functional molecular dynamics with real-space finite difference.
Density-functional molecular dynamics with real-space finite difference.
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具有实空间有限差分的密度泛函分子动力学。
DOI：
10.1103/physrevb.52.r5459
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发表时间：
1995
期刊：
影响因子：
--
通讯作者：
Fujiwara
中科院分区：
文献类型：
--
作者：
Hoshi;Arai;Fujiwara
提出了一种基于密度泛函分子动力学的实空间方案。解决了两个问题。一个是使用一个{italexact}有限差分形式的动能算子内的超胞几何。第二个是在真实的空间中引入预处理运算。超软赝势的数值试验表明，该实空间格式具有令人满意的精度和效率。
A real-space scheme based on density-functional molecular dynamics is presented. Two issues are addressed. One is the use of an {ital exact} finite-difference form of the kinetic-energy operator within a supercell geometry. The second is the introduction of a preconditioning operation in real space. Numerical tests with ultrasoft pseudopotentials show satisfactory accuracy and efficiency of the present real-space scheme.