Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials

A method for calculating the Kohn-Sham exchange-correlation potential v(XC)(r) from a given electronic wave function is devised and implemented. It requires on input one- and two-electron reduced density matrices and involves construction of the generalized Fock matrix. The method is free from numer...

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Bibliographic Details
Published inPhysical review letters Vol. 115; no. 8; p. 083001
Main Authors Ryabinkin, Ilya G, Kohut, Sviataslau V, Staroverov, Viktor N
Format Journal Article
LanguageEnglish
Published United States 21.08.2015
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Summary:A method for calculating the Kohn-Sham exchange-correlation potential v(XC)(r) from a given electronic wave function is devised and implemented. It requires on input one- and two-electron reduced density matrices and involves construction of the generalized Fock matrix. The method is free from numerical limitations and basis-set artifacts of conventional schemes for constructing v(XC)(r) in which the potential is recovered from a given electron density, and is simpler than various many-body techniques. The chief significance of this development is that it allows one to directly probe the functional derivative of the true exchange-correlation energy functional and to rigorously test and improve various density-functional approximations.
ISSN:1079-7114
DOI:10.1103/physrevlett.115.083001