Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

被引:3680
作者
Hartwigsen, C [1 ]
Goedecker, S [1 ]
Hutter, J [1 ]
机构
[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
关键词
D O I
10.1103/PhysRevB.58.3641
中图分类号
T [工业技术];
学科分类号
08 ;
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, dye 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.
引用
收藏
页码:3641 / 3662
页数:22
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