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• W2316363431 endingPage "1606" @default.
• W2316363431 startingPage "1595" @default.
• W2316363431 abstract "Electron binding energies are evaluated as differences in total energy between the N- and (N ± 1)-electron systems calculated by the nth-order Møller-Plesset perturbation (MPn) theory using the same set of orbitals. The MPn energies up to n = 30 are, in turn, obtained by the determinant-based method of Knowles et al. (Chem. Phys. Lett. 1985, 113, 8-12). The zeroth- through third-order electron binding energies thus determined agree with those obtained by solving the Dyson equation in the diagonal and frequency-independent approximations of the self-energy. However, as n → ∞, they converge at the exact basis-set solutions from the Dyson equation with the exact self-energy, which is nondiagonal and frequency-dependent. This suggests that the MPn energy differences define an alternative diagrammatic expansion of Koopmans-like electron binding energies, which takes into account the perturbation corrections from the off-diagonal elements and frequency dependence of the irreducible self-energy. Our analysis shows that these corrections are included as semireducible and linked-disconnected diagrams, respectively, which are also found in a perturbation expansion of the electron binding energies of the equation-of-motion coupled-cluster methods. The rate of convergence of the electron binding energies with respect to n and its acceleration by Padé approximants are also discussed." @default.
• W2316363431 created "2016-06-24" @default.
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• W2316363431 date "2015-03-04" @default.
• W2316363431 modified "2023-10-03" @default.
• W2316363431 title "General-Order Many-Body Green’s Function Method" @default.
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• W2316363431 doi "https://doi.org/10.1021/acs.jctc.5b00005" @default.
• W2316363431 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26574369" @default.
• W2316363431 hasPublicationYear "2015" @default.
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