Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms.

ABSTRACT: We investigate the performance of beyond-GW approaches in many-body perturbation theory by addressing atoms described within the spherical approximation via a dedicated numerical treatment based on B-splines and spherical harmonics. We consider the GW, second Born (2B), and GW + second order screened exchange (GW+SOSEX) self-energies and use them to obtain ionization potentials from the quasi-particle equation (QPE) solved perturbatively on top of independent-particle calculations. We also solve the linearized Sham-Schlüter equation (LSSE) and compare the resulting xc potentials against exact data. We find that the LSSE provides consistent starting points for the QPE but does not present any practical advantage in the present context. Still, the features of the xc potentials obtained with

SUBMITTER: Vacondio S 

PROVIDER: S-EPMC9202310 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature