A B-spline Hartree–Fock program

Published: 1 June 2011| Version 1 | DOI: 10.17632/w7d647b8cn.1
Contributor:
Charlotte Froese Fischer

Description

Abstract A B-spline version of a Hartree-Fock program is described. The usual differential equations are replaced by systems of non-linear equations and generalized eigenvalue problems of the form (H^a -ε^(aa)B) P^a =0, where a designates the orbital. When orbital a is required to be orthogonal to a fixed orbital, this form assumes that a projection operator has been applied to eliminate the Lagrange multiplier. When two orthogonal orbitals are both varied, the energy must also be stationary with re... Title of program: SPHF version 1.00 Catalogue Id: AEIJ_v1_0 Nature of problem Non-relativistic Hartree-Fock wavefunctions are determined for atoms in a bound state that may be used to predict a variety atomic properties. Versions of this program held in the CPC repository in Mendeley Data AEIJ_v1_0; SPHF version 1.00; 10.1016/j.cpc.2011.01.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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Atomic Physics, Computational Physics

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