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Symbolic algebra in functional derivative potential calculations

✍ Scribed by Jemmer, Patrick; Knowles, Peter J.

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
204 KB
Volume
19
Category
Article
ISSN
0192-8651

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✦ Synopsis

This article gives the details of the methodology used in constructing a symbolic algebra program designed for evaluating potentials as the functional derivatives of so-called functional generators in molecular density-functional theory. The derived formulae are used in illustrative examples involving partial functional integration, the comparison of the exchange potential arising from different mathematical representations of the electron density for a given functional generator, and the evaluation and comparison of the potential for different functional generators with a given density.

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