Locality of the exchange energy functional

R. López-Boada; R. Pino; E. V. Ludeña

doi:10.1016/S0166-1280(99)00411-X

Locality of the exchange energy functional

R. López-Boada, R. Pino, E. V. Ludeña

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

1 Scopus citations

Abstract

The local character of the exchange functional E(x)[ρ] is investigated. Through the analysis of two examples of strictly local exchange functionals, the Kohn-Sham exchange functional for two-electron spherically symmetric systems and for the beryllium atom, it is concluded that the latter is not local, although in all these cases the Levy - Perdew relation is satisfied. (C) 2000 Elsevier Science B.V.

Original language	English (US)
Pages (from-to)	35-38
Number of pages	4
Journal	Journal of Molecular Structure: THEOCHEM
Volume	501-502
DOIs	https://doi.org/10.1016/S0166-1280(99)00411-X
State	Published - Apr 28 2000

Keywords

Density functional theory
Exchange energy
Locality

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(99)00411-X

Cite this

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title = "Locality of the exchange energy functional",

abstract = "The local character of the exchange functional E(x)[ρ] is investigated. Through the analysis of two examples of strictly local exchange functionals, the Kohn-Sham exchange functional for two-electron spherically symmetric systems and for the beryllium atom, it is concluded that the latter is not local, although in all these cases the Levy - Perdew relation is satisfied. (C) 2000 Elsevier Science B.V.",

keywords = "Density functional theory, Exchange energy, Locality",

author = "R. L{\'o}pez-Boada and R. Pino and Lude{\~n}a, {E. V.}",

note = "Funding Information: R.L-B. would like to thank Prof. R.G. Parr for helpful discussions, the American Chemical Society for a travel grant, and the support from NSF under grant SHE 9632706. E.V.L. gratefully acknowledges support from the Commission of European Communities through Contract CI1 ∗ -CT93-0333 and from CONICIT, under project G-97000741. Copyright: Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.",

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doi = "10.1016/S0166-1280(99)00411-X",

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T1 - Locality of the exchange energy functional

AU - López-Boada, R.

AU - Pino, R.

AU - Ludeña, E. V.

N1 - Funding Information: R.L-B. would like to thank Prof. R.G. Parr for helpful discussions, the American Chemical Society for a travel grant, and the support from NSF under grant SHE 9632706. E.V.L. gratefully acknowledges support from the Commission of European Communities through Contract CI1 ∗ -CT93-0333 and from CONICIT, under project G-97000741. Copyright: Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.

PY - 2000/4/28

Y1 - 2000/4/28

N2 - The local character of the exchange functional E(x)[ρ] is investigated. Through the analysis of two examples of strictly local exchange functionals, the Kohn-Sham exchange functional for two-electron spherically symmetric systems and for the beryllium atom, it is concluded that the latter is not local, although in all these cases the Levy - Perdew relation is satisfied. (C) 2000 Elsevier Science B.V.

AB - The local character of the exchange functional E(x)[ρ] is investigated. Through the analysis of two examples of strictly local exchange functionals, the Kohn-Sham exchange functional for two-electron spherically symmetric systems and for the beryllium atom, it is concluded that the latter is not local, although in all these cases the Levy - Perdew relation is satisfied. (C) 2000 Elsevier Science B.V.

KW - Density functional theory

KW - Exchange energy

KW - Locality

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

ER -

Locality of the exchange energy functional

Abstract

Keywords

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