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Energy derivatives in density-functional theory

✍ Scribed by Swapan K. Ghosh


Book ID
107734942
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
413 KB
Volume
172
Category
Article
ISSN
0009-2614

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Generation of functional derivatives in
✍ Patrick J̈emmer; Peter J Knowles πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 English βš– 296 KB

A general procedure is presented for obtaining the ~.an of exchange-correlation potentials arising from semilocal electron density functionals. "me procedure is implemented as a Mathematica program, which can be used to obtain functional deri~ati~:es both in t~rms ,~f the density and its gradients,