Parameterised local spin density exchange-correlation energies and potentials for electronic structure calculations I. Zero temperature formalism

Published: 1 January 1991| Version 1 | DOI: 10.17632/fcdwg85grv.1
J.M. MacLaren, D.P. Clougherty, M.E. McHenry, M.M. Donovan


Abstract Commonly used approximate forms for the exchange-correlation energy and potential within the local density approximation are summarised, and FORTRAN code is included for the evaluation of these various forms. Included are the following: X_α , Kohn-Sham-Gaspàr, Hedin-Lundqvist-Wilkins, Janak-Moruzzi-Williams, Von Barth-Hedin, Ceperley-Alder (Perdew-Zunger), and Ceperley-Alder (Vosko-Wilk-Nusair). Both the Vosko-Wilk-Nusair and the Von Barth-Hedin expressions for spin interpolation between para... Title of program: LSDA1 Catalogue Id: ACBC_v1_0 Nature of problem To calculate the exchange correlation potential and energy density for a spin polarised homogeneous electron gas at zero temperature. Versions of this program held in the CPC repository in Mendeley Data ACBC_v1_0; LSDA1; 10.1016/0010-4655(91)90084-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics