On Kohn-Sham models with LDA and GGA exchange-correlation functionalsReport as inadecuate




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1 CERMICS - Centre d-Enseignement et de Recherche en Mathématiques, Informatique et Calcul Scientifique 2 MICMAC - Methods and engineering of multiscale computing from atom to continuum Inria Paris-Rocquencourt, ENPC - École des Ponts ParisTech

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.

Keywords : Density functional theory Kohn-Sham LDA GGA concentration-compactness





Author: Arnaud Anantharaman - Eric Cancès -

Source: https://hal.archives-ouvertes.fr/



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