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 theorie;ssize consistency;charge consistency;ionization;electron attachment;shake-upsexcited 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 | Rights: | 2003 Wiley Periodicals, Inc. | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2004 |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Int J of Quantum Chemistry - 2003 - Deleuze - The issues of size and charge consistency and the implications of translation.pdf Restricted Access | Published version | 323.11 kB | Adobe PDF | View/Open Request a copy |
SCOPUSTM
Citations
33
checked on Sep 3, 2020
WEB OF SCIENCETM
Citations
36
checked on Sep 28, 2024
Page view(s)
62
checked on Jul 9, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.