Communication: self-interaction correction with unitary invariance in density functional theory.
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.
Office of Basic Energy Sciences, SC22.1, U.S. Department of Energy, Washington, DC 20585, USA.
Mark R
MR
Pederson
Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
Adrienn
A
Ruzsinszky
Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
John P
JP
Perdew