Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
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DOI：
10.1007/s00214-005-0655-y
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发表时间：
2005-09-01
影响因子：
1.7
通讯作者：
Krack, M
中科院分区：
文献类型：
--
作者：
Krack, M
使用Goedecker，Teter和Hutter（GTH）的相对论性，范数守恒，可分离，双空间高斯型赝势的元素从H到Kr的赝势参数集被呈现为针对Becke，Lee，Yang和Parr（BLYP），Becke和Perdew（BP）以及Perdew，Burke和Ernzerhof（PBE）的梯度校正交换相关泛函进行优化。对一系列小分子的计算表明了GTH赝势的准确性和可靠性。
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.