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Pré-Publication, Document De Travail Année : 2008

On Kohn-Sham models with LDA and GGA exchange-correlation functionals

Résumé

This article is concerned with the mathematical analysis of the Kohn-Sham and extended Kohn-Sham models, in the local density approximation (LDA) and generalized gradient approximation (GGA) frameworks. After recalling the mathematical derivation of the Kohn-Sham and extended Kohn-Sham LDA and GGA models from the Schrödinger equation, we prove that the extended Kohn-Sham LDA model has a solution for neutral and positively charged systems. We then prove a similar result for the spin-unpolarized Kohn-Sham GGA model for two-electron systems, by means of a concentration-compactness argument.
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Dates et versions

inria-00325660 , version 1 (29-09-2008)

Identifiants

  • HAL Id : inria-00325660 , version 1
  • ARXIV : 0809.5139

Citer

Arnaud Anantharaman, Eric Cancès. On Kohn-Sham models with LDA and GGA exchange-correlation functionals. 2008. ⟨inria-00325660⟩
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