Improved One-Shot Total Energies from the Linearized GW Density Matrix

The linearized GW density matrix (γGW) is an efficient method to improve the static portion of self-energy compared that ordinary perturbative while keeping single-shot simplicity calculation. Previous work has shown γGW gives improved Fock operator and total energy components approach self-consistent quality. Here, we test for dimer dissociation first time by studying N2, LiH, Be2. We also calculate a set results in identical basis sets direct consistent comparison. approaches energies starting point based on high amount exact exchange. compare accuracy different functionals, which differ when evaluated with non-self-consistent or matrix. While errors among functionals points are small, individual show noticeable reference data. component smaller than suggest route improving evaluations adiabatic connection framework.