Out of one, many-Using moment expansions of the virial relation to deduce universal density functionals from a single system

Paul W. Ayers; Juan I. Rodriguez

doi:10.1139/V09-107

Out of one, many-Using moment expansions of the virial relation to deduce universal density functionals from a single system

Paul W. Ayers, Juan I. Rodriguez

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

9 Scopus citations

Abstract

Moment expansions for density functionals are revisited. This allows for a simple proof of the equivalence between the integrodifferential virial relation and the coordinate-scaling equation. The virial relation is then used to show how, starting from an exact and explicit form of a functional for one system, one may deduce the exact functional for other systems with the same number of electrons.

Original language	English
Pages (from-to)	1540-1545
Number of pages	6
Journal	Canadian Journal of Chemistry
Volume	87
Issue number	10
DOIs	https://doi.org/10.1139/V09-107
State	Published - Oct 2009
Externally published	Yes

Keywords

Coordinate scaling
Density functional theory
Electron density moments

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10.1139/V09-107

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abstract = "Moment expansions for density functionals are revisited. This allows for a simple proof of the equivalence between the integrodifferential virial relation and the coordinate-scaling equation. The virial relation is then used to show how, starting from an exact and explicit form of a functional for one system, one may deduce the exact functional for other systems with the same number of electrons.",

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AU - Ayers, Paul W.

AU - Rodriguez, Juan I.

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N2 - Moment expansions for density functionals are revisited. This allows for a simple proof of the equivalence between the integrodifferential virial relation and the coordinate-scaling equation. The virial relation is then used to show how, starting from an exact and explicit form of a functional for one system, one may deduce the exact functional for other systems with the same number of electrons.

AB - Moment expansions for density functionals are revisited. This allows for a simple proof of the equivalence between the integrodifferential virial relation and the coordinate-scaling equation. The virial relation is then used to show how, starting from an exact and explicit form of a functional for one system, one may deduce the exact functional for other systems with the same number of electrons.

KW - Coordinate scaling

KW - Density functional theory

KW - Electron density moments

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DO - 10.1139/V09-107

M3 - Artículo

SN - 0008-4042

VL - 87

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EP - 1545

JO - Canadian Journal of Chemistry

JF - Canadian Journal of Chemistry

IS - 10

ER -

Out of one, many-Using moment expansions of the virial relation to deduce universal density functionals from a single system

Abstract

Keywords

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