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Generation of Functional Derivatives in Kohn-Sham Density-Functional Theory

P. Jemmer
P. Knowles
Journal / Anthology

Computer Physics Communications
Year: 1997
Volume: 100
Page range: 93-98

A general procedure is presented for obtaining the form of exchange-correlation potentials arising from semilocal electron density functionals. The procedure is implemented as a Mathematica program, which can be used to obtain functional derivatives both in terms of the density and its gradients, and also as an explicit function of position for the case that the density is specified.

*Science > Physics > Nuclear and Particle Physics

density-functional theory, exchange-correlation potential, functional derivative