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Open-system Kohn-Sham density functional theory

โœ Scribed by Zhou, Yongxi; Ernzerhof, Matthias


Book ID
115315609
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
448 KB
Volume
136
Category
Article
ISSN
0021-9606

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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,