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

Julius B. Lucks; Aron J. Cohen; Nicholas C. Handy

doi:10.1039/b205854e

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

Chemical and Biological Engineering

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

6 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 language	English (US)
Pages (from-to)	4612-4618
Number of pages	7
Journal	Physical Chemistry Chemical Physics
Volume	4
Issue number	19
DOIs	https://doi.org/10.1039/b205854e
State	Published - 2002

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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AU - Cohen, Aron J.

AU - Handy, Nicholas C.

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AB - 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.

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JF - Physical Chemistry Chemical Physics

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

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