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Unified description of ground and excited states of finite systems: The self-consistent GW approach

AuthorsCaruso, Fabio; Rinke, Patrick; Ren, Xinguo; Scheffler, Matthias; Rubio, Angel
Issue Date2012
PublisherAmerican Physical Society
CitationPhysical Review B 86: 081102(R) (2012)
AbstractGW 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 ground- and excited-state properties of interacting many-body systems. We show that for closed-shell systems self-consistent 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.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.86.081102
Identifiersdoi: 10.1103/PhysRevB.86.081102
issn: 1098-0121
e-issn: 1550-235X
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