赝势
可分离空间
高斯分布
周期表
物理
对偶(语法数字)
对偶空间
空格(标点符号)
系列(地层学)
表(数据库)
量子力学
数学
数学分析
纯数学
计算机科学
生物
操作系统
数据挖掘
文学类
艺术
古生物学
作者
C. Hartwigsen,Stefan Goedecker,Jürg Hutter
出处
期刊:Physical review
日期:1998-08-15
卷期号:58 (7): 3641-3662
被引量:4156
标识
DOI:10.1103/physrevb.58.3641
摘要
We generalize the concept of separable dual-space Gaussian pseudopotentials\nto the relativistic case. This allows us to construct this type of\npseudopotential for the whole periodic table and we present a complete table of\npseudopotential parameters for all the elements from H to Rn. The relativistic\nversion of this pseudopotential retains all the advantages of its\nnonrelativistic version. It is separable by construction, it is optimal for\nintegration on a real space grid, it is highly accurate and due to its analytic\nform it can be specified by a very small number of parameters. The accuracy of\nthe pseudopotential is illustrated by an extensive series of molecular\ncalculations.\n
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