BSHF: A program to solve the Hartree–Fock equations for arbitrary central potentials using a B-spline basis

Published: 09-01-2020| Version 1 | DOI: 10.17632/fj3y6c58dy.1
D.T. Waide,
D.G. Green,
G.F. Gribakin


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.