Local Density Approximations for the Energy of a Periodic Coulomb Model-Reference-Cited by-同舟云学术

Local Density Approximations for the Energy of a Periodic Coulomb Model

Published:2003-08 Issue:08 Volume:13 Page:1185-1217
ISSN:0218-2025
Container-title:Mathematical Models and Methods in Applied Sciences
language:en
Short-container-title:Math. Models Methods Appl. Sci.

Author:

Bokanowski Olivier¹,Grebert Benoît²,Mauser Norbert J.³

Affiliation:

1. Laboratoire Jacques-Louis Lions (UMR 7598, Univ. Paris 6), C.P. 7012, Université Paris 7, 16 rue clisson, F-75013 Paris, France

2. Laboratoire Jean Leray UMR 6629, Université de Nantes, 2, rue de la Houssinière, 44072 NANTES Cedex 03, France

3. Wolfgang Pauli Institute c/o Inst. f. Mathematik, Universität Wien, Strudlhofg. 4, A–1090 Wien, Austria

Abstract

We deal with local density approximations for the kinetic and exchange energy term, ℰ kin (ρ) and ℰ ex (ρ), of a periodic Coulomb model. We study asymptotic approximations of the energy when the number of particles goes to infinity and for densities close to the constant averaged density. For the kinetic energy, we recover the usual combination of the von-Weizsäcker term and the Thomas–Fermi term. Furthermore, we justify the inclusion of the Dirac term for the exchange energy and the Slater term for the local exchange potential.

Publisher

World Scientific Pub Co Pte Lt

Subject

Applied Mathematics,Modelling and Simulation

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0218202503002866

Reference32 articles.

1. Accuracy of mean field approximations for atoms and molecules

2. A DECOMPOSITION THEOREM FOR WAVE FUNCTIONS IN MOLECULAR QUANTUM CHEMISTRY

3. Deformations of density functions in molecular quantum chemistry

4. Utilization of deformations in molecular quantum chemistry and application to density functional theory

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