Molecular Ionization Energies from GW and Hartree-Fock Theory: Polarizability, Screening, and Self-Energy Vertex Corrections.

ABSTRACT: Accurate prediction of electron removal and addition energies is essential for reproducing neutral excitation spectra in molecules using Bethe-Salpeter equation methods. A Hartree-Fock starting point for GW/BSE calculations, combined with a random phase approximation (RPA) polarizability in the screened interaction, W, is well-known to overestimate neutral excitation energies. Using a Hartree-Fock starting point, we apply several different approximations for W to molecules in the Quest-3 database [Loos et al. J. Chem. Theory Comput. 2020, 16, 1711]. W is calculated using polarizabilities in RPA and time-dependent HF approximations. Inclusion of screened electron-hole attraction in the polarizability yields valence ionization energies in bett

SUBMITTER: Patterson CH 

PROVIDER: S-EPMC11391582 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature