Self-interaction correction in a simple model

DOI10.1016/J.PHYSLETA.2008.06.069MaRDI QIDQ641330zbMATH OpenOpenAlexFDO

Authors P. M. Dinh, P.-G. Reinhard, E. Suraud, Jérémie Messud

Publication date 21 October 2011

Published in Physics Letters. A (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0804.0684

zbMATH Keywords

density functional theoryorthonormality of wavefunctionsself-interaction correction

Mathematics Subject Classification ID

Variational principles of physics (49S05) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of nanostructures and nanoparticles (82D80)

Abstract: We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range interaction for which full Hartree-Fock can easily be computed as a benchmark. The model allows to shed some light on the balance between orthonormality of the involved states and energy variance.

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Cites work

• scientific article; zbMATH DE number 49526 (Why is no real title available?)
• Orbital-dependent density functionals: theory and applications

Cited in

(3)

• Self-interaction correction with an explicitly density-dependent functional
• On the exact treatment of time-dependent self-interaction correction
• On the ``generalized Slater approximation

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