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oai:data.mendeley.com/fj3y6c58dy.1 2020-01-09T16:07:07Z

Ballantyne, John BSHF: A program to solve the Hartree–Fock equations for arbitrary central potentials using a B-spline basis Mendeley Data BSHF solves the Hartree–Fock equations in a B-spline basis for atoms, negatively charged ions, and systems of N electrons in arbitrary central potentials. In the B-spline basis the Hartree–Fock integro-differential equations are reduced to a computationally simpler eigenvalue problem. As well as solving this for the ground-state electronic structure self-consistently, the program can calculate discrete and/or continuum excited states of an additional electron or positron in the field of the frozen-target N-electron ground state. It thus provides an effectively complete orthonormal basis that can be used for higher-order many-body theory calculations. Robust and efficient convergence in the self-consistent iterations is achieved by a number of strategies, including by gradually increasing the strength of the electron–electron interaction by scaling the electron charge from a reduced value to its true value. The functionality and operation of the program is described in a tutorial style example. Computational Physics B-Spline Atomic Structure Hartree-Fock Method Waide, D.T. Green, D.G. Gribakin, G.F. Dataset doi:10.17632/fj3y6c58dy.1 oai:data.mendeley.com/fj3y6c58dy.1 GNU Public License Version 3 http://www.gnu.org/licenses/gpl-3.0.en.html https://data.mendeley.com/datasets/fj3y6c58dy 2020-01-09T16:07:07Z