The formulation of vertex corrections beyond the approximation within the framework of perturbation theory is a subtle and challenging task, which accounts for the wide variety of schemes proposed over the years. Exact self-energies are required to satisfy the mathematical condition of positive semi-definiteness. The self-energy fulfills this property, but the vast majority of the vertex-corrected self-energy approximations do not. In this study, we devise a positive semi-definite extension to the +2SOSEX self-energy that we name +2SOSEX-psd. To reach this goal, we demonstrate the cancellation of the bare energy poles that are contained in the fully dynamic second-order in self-energy (). We then demonstrate on molecular examples the correct positive semi-definiteness of the proposed self-energy approximation and its good accuracy in predicting accurate quasiparticle energies for valence and core states.

生成讲解博客的中文版本

生成AI智能校验的中文版本