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Renormalized ground states in electron propagator theory
Author(s) -
Ortiz J. V.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400808
Subject(s) - propagator , feynman diagram , electron , coupled cluster , ground state , physics , ionization , order (exchange) , amplitude , atomic physics , quantum electrodynamics , quantum mechanics , molecule , ion , finance , economics
Abstract Electron propagator theory provides a correlated one‐electron picture of bonding through accurate calculations of electron binding energies and Feynman‐Dyson amplitudes. Reference state averages are improved with certain infinite‐order corrections by employing amplitudes from coupled cluster singles and doubles calculations. The results contain all corrections to Koopmans's theorem through third‐order and many infinite‐order corrections. Illustrative calculations are performed on the ionization energies of H 2 O, HF, BH, and OH − , and on the electron affinities of CaF + and CH + .