Self-consistent Thomas-Fermi-Dirac theory, extended by Gell-Mann and Brueckner correlation, in terms of density n and its two reduced gradients ∇2n/n and ∇n/n

N. H. March, A. Holas, A. Nagy

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We prove the following results, relevant for the density functional theory: the Thomas-Fermi-Dirac theory, generalized to include the contribution due to the high electron density result of Gell-Mann and Brueckner for the correlation energy, is shown to lead to a differential equation for the self-consistent ground-state density n(r) in atoms and molecules in the form F(n,{∇n/n}2,∇2n/n) = 1, where the function F is given explicitly. A straightforward extension yields a similar result for the equation determining the Pauli plus exchange-correlation potential and for the divergence of the many-electron force.

Original languageEnglish
Pages (from-to)145-149
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume69
Issue number2
Publication statusPublished - 1998

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Ground state
Density functional theory
Carrier concentration
Differential equations
Gels
Atoms
gradients
Molecules
Electrons
divergence
differential equations
density functional theory
ground state
atoms
molecules
electrons
energy

Keywords

  • Density functional theory
  • Generalized Thomas-Fermi approximation
  • Reduced density gradients
  • Self-consistent density equation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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abstract = "We prove the following results, relevant for the density functional theory: the Thomas-Fermi-Dirac theory, generalized to include the contribution due to the high electron density result of Gell-Mann and Brueckner for the correlation energy, is shown to lead to a differential equation for the self-consistent ground-state density n(r) in atoms and molecules in the form F(n,{∇n/n}2,∇2n/n) = 1, where the function F is given explicitly. A straightforward extension yields a similar result for the equation determining the Pauli plus exchange-correlation potential and for the divergence of the many-electron force.",
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T1 - Self-consistent Thomas-Fermi-Dirac theory, extended by Gell-Mann and Brueckner correlation, in terms of density n and its two reduced gradients ∇2n/n and ∇n/n

AU - March, N. H.

AU - Holas, A.

AU - Nagy, A.

PY - 1998

Y1 - 1998

N2 - We prove the following results, relevant for the density functional theory: the Thomas-Fermi-Dirac theory, generalized to include the contribution due to the high electron density result of Gell-Mann and Brueckner for the correlation energy, is shown to lead to a differential equation for the self-consistent ground-state density n(r) in atoms and molecules in the form F(n,{∇n/n}2,∇2n/n) = 1, where the function F is given explicitly. A straightforward extension yields a similar result for the equation determining the Pauli plus exchange-correlation potential and for the divergence of the many-electron force.

AB - We prove the following results, relevant for the density functional theory: the Thomas-Fermi-Dirac theory, generalized to include the contribution due to the high electron density result of Gell-Mann and Brueckner for the correlation energy, is shown to lead to a differential equation for the self-consistent ground-state density n(r) in atoms and molecules in the form F(n,{∇n/n}2,∇2n/n) = 1, where the function F is given explicitly. A straightforward extension yields a similar result for the equation determining the Pauli plus exchange-correlation potential and for the divergence of the many-electron force.

KW - Density functional theory

KW - Generalized Thomas-Fermi approximation

KW - Reduced density gradients

KW - Self-consistent density equation

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