Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2239
Title: The issues of size and charge consistency and the implications of translation symmetry in advanced Green's function theories
Authors: DELEUZE, Michael 
Issue Date: 2003
Publisher: JOHN WILEY & SONS INC
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 93(3). p. 191-211
Abstract: The issues of size consistency and charge consistency in advanced. Green's function theories of ionization or electron attachment spectra are thoroughly discussed by adapting the so-called third-order algebraic diagrammatic construction scheme [ADC(3)] to the formalism of crystalline orbitals for an extended periodic system. A comparison is made with a number of-lower-order one-particle Green's function (or one-electron propagator) schemes, derived using the general algebraic approach in superoperators and binary products. In the canonical picture, one of the implications of size consistency in the dissociation and thermodynamic limits is that a balance must prevail between the number of satellites and the strength of configuration interactions between the main (1h, 1p) and secondary (shake-up or shake-on) states in the cation or anion. Charge consistency, or the preservation of the exact particle number upon correlation corrections to the Hartree-Fock ground-state one-electron density, is a necessary condition-for the correct, i.e., size-intensive, scaling of static self-energies and, thus, ionization energies in large inhomogeneous systems (C) 2003 Wiley Periodicals, Inc.
Notes: Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.
Keywords: Green's function theories; size consistency; charge consistency; ionization; electron attachment; shake-ups; excited states; extended periodic systems
Document URI: http://hdl.handle.net/1942/2239
ISSN: 0020-7608
e-ISSN: 1097-461X
DOI: 10.1002/qua.10552
ISI #: 000182496700004
Category: A1
Type: Journal Contribution
Validations: ecoom 2004
Appears in Collections:Research publications

Show full item record

SCOPUSTM   
Citations

33
checked on Sep 3, 2020

WEB OF SCIENCETM
Citations

35
checked on May 14, 2022

Page view(s)

44
checked on May 20, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.