A general approach to correct the self-interaction error in GW approximation is proposed, and proved to be exact in the one-electron limit. The correction is expressed by vertex corrections to both the self-energy and the polarization, and the formulation can be shown to be equivalent to the Schneider-Taylor-Yaris approximation of many-body scattering theory. The suitability of this correction in many-electron systems is also discussed. Numerical calculations of the two-electron two-site Hubbard model are performed to illustrate the effects of the self-interaction correction on many-electron systems.
机构:
Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA
Univ Michigan, Dept Phys & Astron, Ann Arbor, MI 48109 USAUniv Michigan, Dept Chem, Ann Arbor, MI 48109 USA
机构:
Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA
Univ Michigan, Dept Phys & Astron, Ann Arbor, MI 48109 USAUniv Michigan, Dept Chem, Ann Arbor, MI 48109 USA