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Abstract
BSHF solves the Hartree–Fock equations in a Bspline basis for atoms, negatively charged ions, and systems of N electrons in arbitrary central potentials. In the Bspline basis the Hartree–Fock integrodifferential equations are reduced to a computationally simpler eigenvalue problem. As well as solving this for the groundstate electronic structure selfconsistently, the program can calculate discrete and/or continuum excited states of an additional electron or positron in the field of the frozentarget Nelectron ground state. It thus provides an effectively complete orthonormal basis that can be used for higherorder manybody theory calculations. Robust and efficient convergence in the selfconsistent 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.
Original language  English 

Article number  107112 
Journal  Computer Physics Communications 
Volume  250 
Early online date  18 Dec 2019 
Publication status  Published  May 2020 
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Projects
 1 Active

R6997TCP: Manybody Theory of Antimatter Interactions with Atoms, Molecules and Condensed Matter
29/10/2018 → …
Project: Research