Exact exchange-correlation potentials of singlet two-electron systems

The Journal of Chemical Physics
Ilya G RyabinkinViktor N Staroverov

Abstract

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, vXC(r), of any singlet ground-state two-electron system. The method is based on a convenient formula for vXC(r) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit vXC(r), whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3+) using common ab initio methods and Gaussian basis sets.

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Mar 18, 2016·Physical Chemistry Chemical Physics : PCCP·Sviataslau V KohutViktor N Staroverov
Jun 17, 2016·The Journal of Chemical Physics·Neepa T Maitra
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Citations

Feb 16, 2018·Proceedings of the National Academy of Sciences of the United States of America·Neil Qiang SuXin Xu
Nov 23, 2018·Proceedings of the National Academy of Sciences of the United States of America·Egor OspadovJohn P Perdew
Nov 23, 2018·Theoretical Chemistry Accounts·Derk P Kooi, Paola Gori-Giorgi
Nov 30, 2019·Physical Chemistry Chemical Physics : PCCP·Mohammad MostafanejadA Eugene DePrince
Apr 18, 2019·Journal of Molecular Modeling·Johannes T Margraf, Pavlo O Dral
Jul 1, 2019·The Journal of Chemical Physics·Johannes T MargrafKarsten Reuter
Oct 10, 2020·The Journal of Chemical Physics·Amer M El-Samman, Viktor N Staroverov
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
Dec 14, 2021·The Journal of Physical Chemistry Letters·Bikash KanungoVikram Gavini

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