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

Mark R Pederson; Adrienn Ruzsinszky; John P. Perdew

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arXiv · 1401.6650

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

Mark R Pederson·Adrienn Ruzsinszky·John P. Perdew

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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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Mark R Pederson, Adrienn Ruzsinszky, John P. Perdew. 2014-01-26. Self Interaction Corrected Density Functional Theory with Unitary Invariance: Applications to Molecules. https://arxiv.org/abs/1401.6650

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