Driving out the Self-Interaction Error

  • John P. Perdew
  • Matthias Ernzerhof

Abstract

Simple density functional [1–4] for the exchange-correlation energy typically work well for many-electron systems, but fail to be exact for one-electron systems. This lecture reviews the self-interaction error of standard local and semilocal functional, and points out just how severe this error can be when the exact exchange-correlation hole is not close to the electron it surrounds, as in “stretched H 2 +”. Also discussed are several attempts to eliminate this error, with special emphasis on orbital-functional approximations such as the Perdew-Zunger self-interaction correction (SIC) [5–7] and the Colle-Salvetti functional [8–10]. An alternative approach, the construction of fully-nonlocal explicit density functionals such as the weighted density approximation [11–13], will not be reviewed here.

Keywords

Correlation Energy Atomization Energy Occupied Orbital Neon Atom Exact Density 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1998

Authors and Affiliations

  • John P. Perdew
    • 1
  • Matthias Ernzerhof
    • 1
  1. 1.Department of Physics and Quantum Theory GroupTulane UniversityNew OrleansUSA

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