Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems

Michael E. Mura; Peter J. Knowles; Christopher A. Reynolds

doi:10.1063/1.473838

Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems

Michael E. Mura, Peter J. Knowles, Christopher A. Reynolds

Research output: Contribution to journal › Article › peer-review

35 Citations (Scopus)

Abstract

The extraction of the true Kohn-Sham exchange-correlation potential from near-exact electronic densities is demonstrated, with particular reference to the two-electron systems He and H₂. It is shown that if the reference density is obtained from a standard configuration interaction calculation, very large orbital basis sets are required to obtain convergence in the resulting exchange-correlation potential. The correlation contribution to molecular bonding is analysed in terms of contributions from the potential in different regions of real space.

Original language	English
Pages (from-to)	9659-9667
Number of pages	9
Journal	Journal of Chemical Physics
Volume	106
Issue number	23
DOIs	https://doi.org/10.1063/1.473838
Publication status	Published - 15 Jun 1997
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "The extraction of the true Kohn-Sham exchange-correlation potential from near-exact electronic densities is demonstrated, with particular reference to the two-electron systems He and H2. It is shown that if the reference density is obtained from a standard configuration interaction calculation, very large orbital basis sets are required to obtain convergence in the resulting exchange-correlation potential. The correlation contribution to molecular bonding is analysed in terms of contributions from the potential in different regions of real space.",

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