Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
暂无分享,去创建一个
We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole Periodic Table, and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real-space grid, it is highly accurate, and, due to its analytic form, it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations.
[1] G. Herzberg,et al. Constants of diatomic molecules , 1979 .
[2] Boris M. Smirnov,et al. Reference Data on Atoms, Molecules, and Ions , 1985 .
[3] R. Parr. Density-functional theory of atoms and molecules , 1989 .
[4] U. Fano. Atomic and molecular physics , 1995 .