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

被引：1328

作者：

Krack, M ^{[1
]}

机构：

[1] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2005年 / 114卷 / 1-3期

关键词：

Goedecker pseudopotentials; Gaussian plane waves method; quickstep; CP2K; gradient corrected functionals;

D O I：

10.1007/s00214-005-0655-y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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：8

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