DBSR_HF: A B-spline Dirac–Hartree–Fock program

Published: 01-05-2016| Version 1 | DOI: 10.17632/zbc9bwh657.1
Oleg Zatsarinny,
Charlotte Froese Fischer


Abstract A B-spline version of a general Dirac-Hartree-Fock program is described. The usual differential equations are replaced by a set of generalized eigenvalue problems of the form (_(Ha)-_(εa)B)_(Pa)=0, where _(Ha)and B are the Hamiltonian and overlap matrices, respectively, and _(Pa)is the two-component relativistic orbit in the B-spline basis. A default universal grid allows for flexible adjustment to different nuclear models. When two orthogonal orbitals are both varied, the energy ... Title of program: DBSR_HF Catalogue Id: AEZK_v1_0 Nature of problem Relativistic Dirac-Hartree-Fock wavefunctions are determined for atoms in a bound state. These wavefunctions may be used to predict a variety of atomic properties. Versions of this program held in the CPC repository in Mendeley Data AEZK_v1_0; DBSR_HF; 10.1016/j.cpc.2015.12.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)