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

Mark R Pederson; Adrienn Ruzsinszky; John P. Perdew

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

Materials Science 2014-01-28 v1 Chemical Physics

Authors: Mark R Pederson , Adrienn Ruzsinszky , John P. Perdew

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.

Keywords

density functional theory and electronic structure density functional theory spin-orbit coupling

Cite

@article{arxiv.1401.6650,
  title  = {Self Interaction Corrected Density Functional Theory with Unitary Invariance: Applications to Molecules},
  author = {Mark R Pederson and Adrienn Ruzsinszky and John P. Perdew},
  journal= {arXiv preprint arXiv:1401.6650},
  year   = {2014}
}

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