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DC Field | Value | Language |
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dc.contributor.author | DELEUZE, Michael | - |
dc.date.accessioned | 2007-11-13T10:21:44Z | - |
dc.date.available | 2007-11-13T10:21:44Z | - |
dc.date.issued | 2003 | - |
dc.identifier.citation | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 93(3). p. 191-211 | - |
dc.identifier.issn | 0020-7608 | - |
dc.identifier.uri | http://hdl.handle.net/1942/2239 | - |
dc.description.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. | - |
dc.description.sponsorship | The author acknowledges financial support from the “Fonds voor Wetenschappelijk Onderzoek van Vlaanderen,” the flemish branch of the Belgian national science foundation, and from the “Bijzonder OnderzoeksFonds” of the Limburgs Universitair Centrum (LUC), Belgium. He is indebted to Profs. J. Delhalle (FUNDP-Namur, Belgium), B. T. Pickup (University of Sheffield, UK), J. Schirmer, and L. S. Cederbaum (University of Heidelberg, Germany) for stimulating discussions on extended systems and Green’s function theories. The kind help of Prof. J.-P. Francois (LUC) and Dr. A. B. Trofimov (Irkutsk State University, Russian Federation) is also thankfully acknowledged. The computations presented in this work have been carried out on a DEC alpha 1200 station (dual processor 533-Mhz, 2-Gb core memory, 40-Gb disk space) at the Limburgs Universitair Centrum, Belgium, using the original ADC(3) code by G. Angonoa, M. K. Scheller, and J. Schirmer (contributions by A. B. Trofimov). | - |
dc.language.iso | en | - |
dc.publisher | JOHN WILEY & SONS INC | - |
dc.rights | 2003 Wiley Periodicals, Inc. | - |
dc.subject.other | Green's function theorie | - |
dc.subject.other | ssize consistency | - |
dc.subject.other | charge consistency | - |
dc.subject.other | ionization | - |
dc.subject.other | electron attachment | - |
dc.subject.other | shake-upsexcited states | - |
dc.subject.other | extended periodic systems | - |
dc.title | The issues of size and charge consistency and the implications of translation symmetry in advanced Green's function theories | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 211 | - |
dc.identifier.issue | 3 | - |
dc.identifier.spage | 191 | - |
dc.identifier.volume | 93 | - |
local.format.pages | 21 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium. | - |
local.publisher.place | 111 RIVER ST, HOBOKEN 07030-5774, NJ | - |
local.type.refereed | Refereed | - |
local.type.specified | Review | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1002/qua.10552 | - |
dc.identifier.isi | 000182496700004 | - |
dc.identifier.eissn | 1097-461X | - |
dc.identifier.eissn | 1097-461X | - |
local.provider.type | - | |
local.uhasselt.international | no | - |
item.fullcitation | DELEUZE, Michael (2003) The issues of size and charge consistency and the implications of translation symmetry in advanced Green's function theories. In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 93(3). p. 191-211. | - |
item.fulltext | With Fulltext | - |
item.validation | ecoom 2004 | - |
item.contributor | DELEUZE, Michael | - |
item.accessRights | Restricted Access | - |
crisitem.journal.issn | 0020-7608 | - |
crisitem.journal.eissn | 1097-461X | - |
Appears in Collections: | Research publications |
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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 |
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