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Many-electron self-interaction error in approximate density functionals.

Paula Mori-Sánchez1, Aron J Cohen, Weitao Yang

  • 1Department of Chemistry, Duke University, Durham, NC 27708, USA.

The Journal of Chemical Physics
|December 6, 2006
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Density functional theory (DFT) struggles with self-interaction error (SIE) in fractional charge systems. New research reveals that even one-electron SIE-corrected functionals exhibit many-electron SIE, necessitating a broader approach to SIE classification in DFT.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics

Background:

  • Density functional theory (DFT) faces challenges in accurately describing systems with fractional charges due to the self-interaction error (SIE).
  • Existing one-electron SIE-corrected functionals improve thermochemistry and reaction barriers but still suffer from SIE-related issues.

Purpose of the Study:

  • To investigate the limitations of current SIE corrections in DFT.
  • To explore the impact of many-electron SIE.
  • To propose a classification of density functionals based on SIE.

Main Methods:

  • Identification of a sufficient condition for functionals to be free from SIE.
  • Analysis of the performance of popular DFT functionals regarding SIE.
  • Investigation of many-electron SIE symptoms.

Main Results:

  • Many popular DFT functionals exhibit significant many-electron SIE.
  • The study identifies specific symptoms and characteristics of many-electron SIE in these functionals.
  • A new SIE classification for density functionals is proposed.

Conclusions:

  • Addressing one-electron SIE is insufficient for fully correcting self-interaction errors in DFT.
  • Many-electron SIE remains a critical issue affecting the accuracy of common DFT functionals.
  • A comprehensive SIE classification is needed for developing more reliable DFT methods.