Assessment of density-functional approximations: Long-range correlations and self-interaction effects

J Jung, P Garcia-Gonzalez, J E Alvarellos, R W Godby

Research output: Contribution to journalArticlepeer-review

Abstract

The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.

Original languageEnglish
Article number052501
Pages (from-to)-
Number of pages7
JournalPhysical Review A
Volume69
Issue number5
DOIs
Publication statusPublished - May 2004

Bibliographical note

© 2004 American Physical Society. This is an author produced version of a paper published in Physical Review A. Uploaded in accordance with the publisher's self archiving policy.

Keywords

  • GENERALIZED GRADIENT APPROXIMATION
  • ELECTRON-GAS
  • ACCURATE
  • ENERGY

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