Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials

Physical Review Letters
Ilya G RyabinkinViktor N Staroverov

Abstract

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.

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Jul 19, 2013·Physical Review Letters·Ilya G RyabinkinViktor N Staroverov
Aug 24, 2013·The Journal of Chemical Physics·Alexei A KananenkaViktor N Staroverov
Sep 1, 2014·The Journal of Chemical Physics·Ilya G Ryabinkin, Viktor N Staroverov
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Citations

Jan 3, 2016·The Journal of Chemical Physics·Rogelio Cuevas-SaavedraViktor N Staroverov
Feb 26, 2016·Journal of the American Chemical Society·Martin Rahm, Roald Hoffmann
Apr 7, 2016·Journal of Chemical Theory and Computation·Chen Huang
Aug 22, 2016·The Journal of Chemical Physics·Sviataslau V KohutViktor N Staroverov
Mar 17, 2017·Annual Review of Physical Chemistry·Guo P ChenFilipp Furche
Mar 18, 2016·Physical Chemistry Chemical Physics : PCCP·Sviataslau V KohutViktor N Staroverov
Nov 23, 2018·Proceedings of the National Academy of Sciences of the United States of America·Egor OspadovJohn P Perdew
Oct 5, 2019·Nature Communications·Bikash KanungoVikram Gavini
Nov 30, 2019·Physical Chemistry Chemical Physics : PCCP·Mohammad MostafanejadA Eugene DePrince
Sep 7, 2019·Physical Chemistry Chemical Physics : PCCP·Tim GouldLeeor Kronik
Mar 3, 2017·The Journal of Chemical Physics·Egor OspadovViktor N Staroverov
Nov 4, 2017·The Journal of Chemical Physics·Ilya G RyabinkinViktor N Staroverov
Oct 10, 2020·The Journal of Chemical Physics·Amer M El-Samman, Viktor N Staroverov
Feb 24, 2021·Journal of Chemical Theory and Computation·Julius B Stückrath, Florian A Bischoff
Apr 4, 2021·The Journal of Chemical Physics·Seungsoo NamEunji Sim
Jun 2, 2021·The Journal of Physical Chemistry Letters·Yuming Shi, Adam Wasserman
Nov 5, 2019·Journal of Chemical Theory and Computation·Stefan VuckovicKieron Burke
Jul 16, 2020·Journal of Chemical Theory and Computation·Seungsoo NamKieron Burke
Jan 29, 2019·Journal of Chemical Theory and Computation·Tianyu ZhuTroy Van Voorhis
Jan 9, 2019·Journal of Chemical Theory and Computation·Eduardo FabianoPaola Gori-Giorgi
Aug 7, 2019·Journal of Chemical Theory and Computation·Jaspreet KaurViktor N Staroverov

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