Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies.

ABSTRACT: We apply the renormalized singles (RS) Green's function in the Bethe-Salpeter equation (BSE)/GW approach to predict accurate neutral excitation energies of molecular systems. The BSE calculations are performed on top of the G_RSW_RS method, which uses the RS Green's function also for the computation of the screened Coulomb interaction W. We show that the BSE/G_RSW_RS approach significantly outperforms BSE/G₀W₀ for predicting excitation energies of valence, Rydberg, and charge-transfer (CT) excitations by benchmarking the Truhlar-Gagliardi set, Stein CT set, and an atomic Rydberg test set. For the Truhlar-Gagliardi test set, BSE/G_RSW_RS pro

SUBMITTER: Li J 

PROVIDER: S-EPMC9972216 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature