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

Abstract

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. © Springer-Verlag 2005.