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

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

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

Year: 2004
OAI identifier: oai:eprints.whiterose.ac.uk:4021

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