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

被引：1241
|
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
收藏
页码：145 / 152
页数：8
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