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Abstract:
GW calculations with a fully self-consistent Green’s function G and screened interaction W—based on
the iterative solution of the Dyson equation—provide a consistent framework for the description of groundand
excited-state properties of interacting many-body systems. We show that for closed-shell systems selfconsistent
GW reaches the same final Green’s function regardless of the initial reference state. Self-consistency
systematically improves ionization energies and total energies of closed-shell systems compared to G0W0 based
on Hartree-Fock and (semi)local density-functional theory. These improvements also translate to the electron
density, as exemplified by an improved description of dipole moments, and permit us to assess the quality of
ground-state properties such as bond lengths and vibrational frequencies.
