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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.
|Journal||Computer Physics Communications|
|Early online date||18 Dec 2019|
|Publication status||Published - May 2020|
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R6997TCP: Many-body Theory of Antimatter Interactions with Atoms, Molecules and Condensed Matter
29/10/2018 → …