DOI: 10.1063/1.471602. Molecular exchange-correlation Kohn–Sham potential and energy density from <i>ab</i> <i>initio</i> first- and second-order density matrices: Examples for XH (X=Li, B, F)

Molecular exchange-correlation Kohn–Sham potential and energy density from ab initio first- and second-order density matrices: Examples for XH (X=Li, B, F)

10.1063/1.471602

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The molecular Kohn–Sham exchange-correlation potential vxc and the energy density εxc have been constructed from ab initio first- and second-order density matrices for the series XH (X=Li, B, F). The way various effects of electronic structure and electron correlation manifest themselves in the shape of vxc and εxc has been analyzed by their decomposition into various components; the potential of the exchange-correlation hole, the kinetic component and (in the case of vxc) the ‘‘response’’ component. The kinetic energy of noninteracting particles Ts, the kinetic part of the exchange-correlation energy Tc, and the energy of the highest occupied molecular orbital εN have been obtained with reasonable accuracy and the effect of bond formation on these functionals has been studied.

Bibliography

Gritsenko, O. V., Leeuwen, R. van, & Baerends, E. J. (1996). Molecular exchange-correlation KohnâSham potential and energy density from abâinitio first- and second-order density matrices: Examples for XH (X=Li, B, F). The Journal of Chemical Physics, 104(21), 8535â8545.

Authors 3

Oleg V. Gritsenko (first)
Robert van Leeuwen (additional)
Evert Jan Baerends (additional)

References 49 Referenced 84

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:12 p.m.)
Indexed	1 week, 5 days ago (Aug. 23, 2025, 9:47 p.m.)
Issued	29 years, 3 months ago (June 1, 1996)
Published	29 years, 3 months ago (June 1, 1996)
Published Print	29 years, 3 months ago (June 1, 1996)

Funders 0

None

BibTeX

@article{Gritsenko_1996, title={Molecular exchange-correlation Kohn–Sham potential and energy density from ab initio first- and second-order density matrices: Examples for XH (X=Li, B, F)}, volume={104}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.471602}, DOI={10.1063/1.471602}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gritsenko, Oleg V. and Leeuwen, Robert van and Baerends, Evert Jan}, year={1996}, month=jun, pages={8535–8545} }

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