Self Interaction Corrected Density Functional Theory with Unitary   Invariance: Applications to Molecules
  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. 
Mark R Pederson, Adrienn Ruzsinszky, and John P. Perdew
cond-mat.mtrl-sci physics.chem-ph