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

Thumbnail Image

Date

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

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

Quantum Physics, Mathematical Physics, Spectral Theory

Citation

URI

http://salesiana.dossiersoluciones.com/handle/123456789/170307

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0809.5139
 http://arxiv.org/abs/0809.5139

Collections

arXiv