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

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.

[1]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[2]  Michele Parrinello,et al.  A hybrid Gaussian and plane wave density functional scheme , 1997 .

[3]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[4]  Hermann Stoll,et al.  Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr , 1989 .

[5]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[6]  S. Goedecker,et al.  Relativistic separable dual-space Gaussian pseudopotentials from H to Rn , 1998, cond-mat/9803286.

[7]  M. Schlüter,et al.  Relativistic norm-conserving pseudopotentials , 1982 .

[8]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[9]  Martins,et al.  Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.

[10]  Shigeru Obara,et al.  Efficient recursive computation of molecular integrals over Cartesian Gaussian functions , 1986 .

[11]  Teter,et al.  Separable dual-space Gaussian pseudopotentials. , 1996, Physical review. B, Condensed matter.

[12]  Michele Parrinello,et al.  Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach , 2005, Comput. Phys. Commun..

[13]  K. Kuchitsu,et al.  Structure data of free polyatomic molecules , 1995 .