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:3700
标识
DOI:10.1103/physrevb.58.3641
摘要
We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole Periodic Table, and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real-space grid, it is highly accurate, and, due to its analytic form, it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations.
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