Communication: Self-interaction correction with unitary invariance in density functional theory

Journal Article · Fri Mar 28 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4869581· OSTI ID:22253384

Ruzsinszky, Adrienn ^[1]; Perdew, John P. ^[1]

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1. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)

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.

• OSTI ID: 22253384
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DENSITY
DENSITY FUNCTIONAL METHOD
DENSITY MATRIX
GROUND STATES
INTERACTIONS
SILICON CARBIDES
SPIN