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[Licence| Download | New Version Template] adfh_v1_0.gz(2 Kbytes) | ||
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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_0Distribution 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. | ||

Restrictions: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. |

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