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[Licence| Download | New Version Template] adfh_v1_0.gz(2 Kbytes)
Manuscript Title: Generation of functional derivatives in Kohn-Sham density-functional theory. See erratum Comp. Phys. Commun. 103(1997)95.
Authors: P. Jemmer, P.J. Knowles
Program title: fderiv
Catalogue identifier: ADFH_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 100(1997)93
Programming language: Mathematica.
Computer: Silicon Graphics Indy.
Operating system: SILICON GRAPHICS IRIX 6.2.
RAM: 32K words
Keywords: Density-functional, Theory, Exchange-correlation, Potential, Functional derivative, Solid state physics, Molecular physics, Structure, Band structure.
Classification: 7.3, 16.1.

Nature of problem:
The exchange-correlation potential in Kohn-Sham density-functional theory.

Solution method:
Chain-rule differentiation.

The program can treat semi-local functionals formulated as the integral of a function of the density and its first and second derivatives.

Running time:
Problem dependent, but typically less than one minute.