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Generation of Functional Derivatives in Kohn-Sham Density-Functional Theory
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| Computer Physics Communications |
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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.
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density-functional theory, exchange-correlation potential, functional derivative
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