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

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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 June 6, 2023)