Self Interaction Corrected Density Functional Theory with Unitary Invariance: Applications to Molecules

2014/01/26 by Mark R Pederson, Mark R. Pederson, Adrienn Ruzsinszky +4
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #Inorganic and Organometallic Chemistry #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.1401.6650

arxiv created 2014/01/26 · openalex publication_date 2014/01/26 · arxiv updated 2014/01/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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.

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