A program to compute variationally optimized effective atomic potentials

2019-12-06T07:28:47Z (GMT) by James D. Talman
Abstract A computer program to generate numerical effective local potentials for the electrons in atoms or ions is described. These potentials are variationally optimized; that is, the single-particle orbitals derived from them give the minimum value of the Hartree-Fock energy that can be obtained from a local central potential. The resulting potentials should be useful to generate realistic basis states for further atomic calculations. It can be shown [R.T. Sharp and G.K. Horton, Phys. Rev. 90 (1955)... Title of program: ATOMOPM Catalogue Id: ABHT_v1_0 Nature of problem The electrons in an atom can be regarded in an approximate way to be moving in a local potential that is determined by the nuclear charge and an average potential produced by all the electrons. This program calculates numerically the effective potential seen by the electrons in the atom using the variational principle. The resulting wave function is the best independent-particle wave function that can be constructed from a local, central potential, in the variational sense. Orbitals constructed ... Versions of this program held in the CPC repository in Mendeley Data ABHT_v1_0; ATOMOPM; 10.1016/0010-4655(89)90034-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)