Density-gradient expressions for the correlation-energy of many-electron systems

R. López-Boada; R. Pino; E. Valderrama

doi:10.1016/S0166-1280(98)00380-7

Density-gradient expressions for the correlation-energy of many-electron systems

R. López-Boada, R. Pino, E. Valderrama

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

3 Scopus citations

Abstract

Based on gradient expansion approximations to an earlier proposed method [Chem. Phys. Lett. 175 (1990) 641; J. Mol. Struct. (Theochem) 287 (1993) 11] we presently report a new derivation of correlation functionals. Their application to atoms and molecules is discussed. A relation between the correlation energy and the expectation value of r² is derived.

Original language	English (US)
Pages (from-to)	197-202
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	466
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(98)00380-7
State	Published - Jun 25 1999

Keywords

Correlation energy functional
Density functional theory
Gradient expansion

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(98)00380-7

Cite this

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title = "Density-gradient expressions for the correlation-energy of many-electron systems",

abstract = "Based on gradient expansion approximations to an earlier proposed method [Chem. Phys. Lett. 175 (1990) 641; J. Mol. Struct. (Theochem) 287 (1993) 11] we presently report a new derivation of correlation functionals. Their application to atoms and molecules is discussed. A relation between the correlation energy and the expectation value of r2 is derived.",

keywords = "Correlation energy functional, Density functional theory, Gradient expansion",

author = "R. L{\'o}pez-Boada and R. Pino and E. Valderrama",

note = "Funding Information: The authors are grateful to Prof. E.V. Lude{\~n}a, Prof. M. Levy and Prof. R. Parr for useful discussions. R.L.-B. wants to express his gratitude to Prof. M. Levy and Prof. R. Parr for their kind hospitality during his visit to their laboratories and to the American Chemical Society for a travel grant. R.L.-B. is also grateful for the support of the National Science Foundation under grant no. CHEM-9632706. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.",

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doi = "10.1016/S0166-1280(98)00380-7",

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T1 - Density-gradient expressions for the correlation-energy of many-electron systems

AU - López-Boada, R.

AU - Pino, R.

AU - Valderrama, E.

N1 - Funding Information: The authors are grateful to Prof. E.V. Ludeña, Prof. M. Levy and Prof. R. Parr for useful discussions. R.L.-B. wants to express his gratitude to Prof. M. Levy and Prof. R. Parr for their kind hospitality during his visit to their laboratories and to the American Chemical Society for a travel grant. R.L.-B. is also grateful for the support of the National Science Foundation under grant no. CHEM-9632706. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.

PY - 1999/6/25

Y1 - 1999/6/25

N2 - Based on gradient expansion approximations to an earlier proposed method [Chem. Phys. Lett. 175 (1990) 641; J. Mol. Struct. (Theochem) 287 (1993) 11] we presently report a new derivation of correlation functionals. Their application to atoms and molecules is discussed. A relation between the correlation energy and the expectation value of r2 is derived.

AB - Based on gradient expansion approximations to an earlier proposed method [Chem. Phys. Lett. 175 (1990) 641; J. Mol. Struct. (Theochem) 287 (1993) 11] we presently report a new derivation of correlation functionals. Their application to atoms and molecules is discussed. A relation between the correlation energy and the expectation value of r2 is derived.

KW - Correlation energy functional

KW - Density functional theory

KW - Gradient expansion

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JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Density-gradient expressions for the correlation-energy of many-electron systems

Abstract

Keywords

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