Skip to Main content Skip to Navigation
Preprints, Working Papers, ...

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.
Complete list of metadatas

Cited literature [25 references]  Display  Hide  Download

https://hal.inria.fr/inria-00325660
Contributor : Arnaud Anantharaman <>
Submitted on : Monday, September 29, 2008 - 7:19:43 PM
Last modification on : Friday, November 29, 2019 - 1:08:05 PM
Long-term archiving on: : Friday, June 4, 2010 - 11:58:19 AM

Files

lda_gga.pdf
Files produced by the author(s)

Identifiers

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

Collections

Citation

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

Share

Metrics

Record views

859

Files downloads

572