10.17632/zbc9bwh657.1
Oleg Zatsarinny
Charlotte Froese Fischer
DBSR_HF: A B-spline Dirac–Hartree–Fock program
2019
Mirror of Mendeley Data
Atomic Physics
Computational Physics
2019-12-06 07:37:04
article
https://mendeley.figshare.com/articles/dataset/DBSR_HF_A_B-spline_Dirac_Hartree_Fock_program/11333405
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)