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Contour integrals in electron propagator theory
Author(s) -
Ortiz J. V.
Publication year - 1995
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.560560837
Subject(s) - propagator , hamiltonian (control theory) , electron , ground state , feynman diagram , methods of contour integration , physics , density matrix , quantum mechanics , mathematical physics , ionization energy , ionization , quantum electrodynamics , chemistry , atomic physics , mathematics , mathematical analysis , ion , mathematical optimization , quantum
Ground state total energies and one‐electron density matrices are expressed in terms of contour integrals over the electron propagator. Electron binding energies and Feynman–Dyson amplitudes for ionization energies are simply related to ground state properties. Practical expressions for integrals over the Coulson contour are derived. An approximate integration scheme is introduced and compared to exact results. Several approximations in the superoperator Hamiltonian matrix which have been used for familiar self‐energy expressions are used to calculate size‐extensive total energies and one‐electron properties. © 1995 John Wiley & Sons, Inc.