Constructing a map from the electron density to the exchange-correlation potential

Julius B. Lucks, Aron J. Cohen*, Nicholas C. Handy

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Near-exact exchange-correlation potentials calculated with the procedure of Zhao, Morrison and Parr (ZMP) for 35 systems are combined in a histogram average to construct an exchange-correlation potential. The histogramming scheme makes use of a self-adjusting Cartesian grid (SACG), whereby the bin size is adjusted based on the number of data points in a region. The two-dimensional SACG approach is first tested against an analytic exchange-correlation potential of two-variables and shown to reproduce it to the required accuracy. The SACG approach is then applied to the ZMP data, and Kohn-Sham eigenvalues and densities are compared. Further extensions are discussed.

Original languageEnglish (US)
Pages (from-to)4612-4618
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume4
Issue number19
DOIs
StatePublished - 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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