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MOLGW

Version: 
1.F(MARCONI), 2.F(G100)

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
Target user: 
all
Support level: 
low
Deadline: 
31/12/2022