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

Published

January 8, 2016

Author(s)

O Zatsarinny, Charlotte F. Fischer

Abstract

A B-spline version of a general Dirac-Hartree-Fock program is described. The usual differential equations are replaced by set of generalized eigenvalue problems of the form (Ha . åa B)Pa = 0, where Pa designates the two-component relativistic orbital in B-spline basis. A default universal grid allows flexible adjustment to different nuclear models. When two orthogonal orbitals are both varied, the energy must also be stationary with respect to orthonormal transformations. At such a stationary point the off-diagonal Lagrange multipliers may be eliminated through projection operators. A self-consistent field procedure exhibits excellent convergence. Several atomic states can be considered simultaneously, along with following configuration-interaction calculations. The program provides several options for treatment of Breit interaction and QED corrections. The information about atoms up to Z=104 is stored,that along with the simple interface through the command-line arguments allows the user to run the program with minimum initial preparations.

Citation

Computer Physics Communications

Pub Type

Journals

Download Paper

Local Download

Keywords

atomic structure, relativistic Dirac theory, bound states, B-splines, generalized eigenvalue problem, projection operators, Breit interaction

Citation

Zatsarinny, O. and Fischer, C. (2016), DBSR_HF: A B-spline Dirac-Hartree-Fock program, Computer Physics Communications, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=919310 (Accessed October 6, 2024)