Beyond the GW approximation: A second-order screened exchange correction

作者：Ren Xinguo^*; Marom Noa; Caruso Fabio; Scheffler Matthias; Rinke Patrick

来源：Physical Review B, 2015, 92(8): 081104.

DOI：10.1103/PhysRevB.92.081104

Motivated by the recently developed renormalized second-order perturbation theory for ground-state energy calculations, we propose a second-order screened exchange correction (SOSEX) to the GW self-energy. This correction follows the spirit of the SOSEX correction to the random-phase approximation for the electron correlation energy and can be clearly represented in terms of Feynman diagrams. We benchmark the performance of the perturbative G(0)W(0) + SOSEX scheme for a set of molecular systems, including the G2 test set from quantum chemistry as well as benzene and tetracyanoethylene. We find that G(0)W(0) + SOSEX improves over G(0)W(0) for the energy levels of the highest occupied and lowest unoccupied molecular orbitals. In addition, it can resolve some of the difficulties encountered by the GW method for relative energy positions as exemplified by benzene where the energy spacing between certain valence orbitals is severely underestimated.

• 出版日期2015-8-7
• 单位中国科学技术大学