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

Abstract : 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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https://hal.inria.fr/inria-00325660
Contributeur : Arnaud Anantharaman <>
Soumis le : lundi 29 septembre 2008 - 19:19:43
Dernière modification le : vendredi 25 mai 2018 - 12:02:03
Document(s) archivé(s) le : vendredi 4 juin 2010 - 11:58:19

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

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

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