Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

Separable dual-space Gaussian pseudopotentials.

We present pseudopotential coefficients for the first two rows of the Periodic Table. The pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using plane waves as a basis set. At most, seven coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property,...

Alternative approach to separable first-principles pseudopotentials.

bv as a non separable dual space

let c be a field of subsets of a set i. also, let     1 i i be a non-decreasing positivesequence of real numbers such that 1, 1 0 1   i  and    11 i i . in this paper we prove thatbv of all the games of -bounded variation on c is a non-separable and norm dual banach space of thespace of simple games on c . we use this fact to establish the existence of a linear mapping t from...

Transferable relativistic Dirac-Slater pseudopotentials

We present a method for constructing a scalar-relativistic pseudopotential that provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are self-consistently computed in the valence region at the exact all-electron scalar relativistic eigenvalues. This method improves transferability of the resulting pseudopote...

D ec 1 99 5 Separable Dual Space Gaussian Pseudo - potentials

We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7 coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property...