MOLGW

MOLGW is a code that implements the many-body perturbation theory (MBPT) to describe the excited electronic states in finite systems (atoms, molecules, clusters).Implements the GW approximation for the self-energy and the Bethe-Salpeter equation for the optical excitations.MOLGW can run a wide variety of popular density-functional theory approximations, including:LDA: PZ, PW, VWNGGA: BLYP, PBE, PW91, HCTHglobal hybrids: B3LYP, PBE0, BHLYPrange-separated hybrid: HSE06, CAM-B3LYP, LC-ωPBE, OTRSH, BNL Hartree-FockMOLGW can calculate the electron quasiparticle energies within different flavors of the GW approximation:Standard one-shot calculations: G0W0Eigenvalue-self-consistent calculations: GnW0 or GnWnQuasiparticle-Self-consistent GW: QSGWStatic COHSEXSelf-consistent COHSEXMOLGW can calculate the optical excitation energies and spectra within:Bethe-Salpeter Equation (Tamm-Dancoff Approximation or not)TD-DFT (Tamm-Dancoff Approximation or not)Incidentally, MOLGW can calculate the MBPT total energies within a few popular approximations:Random-Phase ApproximationMP2Full Configuration-Interaction for 2 electrons only