Separable dual-space Gaussian pseudopotentials

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,...

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...

Alternative approach to separable first-principles pseudopotentials.

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...

Optimized Gaussian exponents for Goedecker-Teter-Hutter pseudopotentials

We have optimized the exponents of Gaussian s and p basis functions for the elements H, B–F, and Al–Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We found that this procedure causes the Gaussian to be somewhat more localized than the usual procedure, where the exponents are optimized for atoms. We further f...