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• W2003251109 startingPage "121103" @default.
• W2003251109 abstract "Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a size-extensive construction of SIC orbitals which, unlike earlier constructions, makes SIC computationally efficient, and a true spin-density functional. The SIC orbitals are constructed from a unitary transformation that is explicitly dependent on the non-interacting one-particle density matrix. When this SIC is applied to the local spin-density approximation, improvements are found for the atomization energies of molecules." @default.
• W2003251109 created "2016-06-24" @default.
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• W2003251109 creator A5014987686 @default.
• W2003251109 creator A5067593473 @default.
• W2003251109 date "2014-03-28" @default.
• W2003251109 modified "2023-10-12" @default.
• W2003251109 title "Communication: Self-interaction correction with unitary invariance in density functional theory" @default.
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• W2003251109 doi "https://doi.org/10.1063/1.4869581" @default.
• W2003251109 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24697415" @default.
• W2003251109 hasPublicationYear "2014" @default.
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