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physics.comp-ph2015★ 9 cited
Ionization potentials and electron affinities from the extended Koopmans' theorem in self-consistent Green's function theory
Alicia Rae Welden, Jordan J. Phillips, Dominika Zgid
One-body Green's function theories implemented on the real frequency axis offer a natural formalism for the unbiased theoretical determination of quasiparticle spectra in molecules…
physics.comp-ph2015★ 42 cited
Fractional charge and spin errors in self-consistent Green's function theory
Jordan J. Phillips, Alexei A. Kananenka, Dominika Zgid
We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2 it is known that the summation of diagram…