Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals

被引：0

作者：

M. Krack

机构：

[1] ETH Zurich,Computational Science, Department of Chemistry and Applied Biosciences

来源：

Theoretical Chemistry Accounts | 2005年 / 114卷

关键词：

Goedecker pseudopotentials; Gaussian plane waves method; Quickstep; CP2K; Gradient corrected functionals;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Pseudopotential parameter sets for the elements from H to Kr using the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotentials of Goedecker, Teter, and Hutter (GTH) are presented as optimized for the gradient-corrected exchange-correlation functionals of Becke, Lee, Yang, and Parr (BLYP), Becke and Perdew (BP), and Perdew, Burke, and Ernzerhof (PBE). The accuracy and reliability of the GTH pseudopotentials is shown by calculations for a series of small molecules.

引用

页码：145 / 152

页数：7

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