Generation of functional derivatives in Kohn-Sham density-functional theory

Published: 1 February 1997| Version 1 | DOI: 10.17632/242cw69yr7.1
Patrick J̈emmer, Peter J Knowles


Abstract A general procedure is presented for obtaining the form of exchange-correlation potentials arising from semilocal electron density functionals. The procedure is implemented as a Mathematica program, which can be used to obtain functional derivatives both in terms of the density and its gradients, and also as an explicit function of position for the case that the density is specified. Title of program: fderiv Catalogue Id: ADFH_v1_0 Nature of problem The exchange-correlation potential in Kohn-Sham density-functional theory. Versions of this program held in the CPC repository in Mendeley Data ADFH_v1_0; fderiv; 10.1016/S0010-4655(96)00161-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics