Programs in Physics & Physical Chemistry
|[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.
The program can treat semi-local functionals formulated as the integral of a function of the density and its first and second derivatives.
Problem dependent, but typically less than one minute.
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