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, VWN
• GGA: BLYP, PBE, PW91, HCTH
• global hybrids: B3LYP, PBE0, BHLYP
• range-separated hybrid: HSE06, CAM-B3LYP, LC-ωPBE, OTRSH, BNL Hartree-Fock

MOLGW can calculate the electron quasiparticle energies within different flavors of the GW approximation:

• Standard one-shot calculations: G0W0
• Eigenvalue-self-consistent calculations: GnW0 or GnWn
• Quasiparticle-Self-consistent GW: QSGW
• Static COHSEX
• Self-consistent COHSEX

MOLGW 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 Approximation
• MP2
• Full Configuration-Interaction for 2 electrons only