Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/6966
Title: The issues of size- and charge-consistency, and the implications of translatin symmetry in advanced Green's function theories
Authors: DELEUZE, Michael 
Issue Date: 2003
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: Reprint Address: Deleuze, MS (reprint author), 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, VALENCE ONE-ELECTRON; UP IONIZATION BANDS; MOLECULAR-ORBITAL PICTURE; MANY-BODY THEORY; POLYCYCLIC AROMATIC-HYDROCARBONS; FOURIER-REPRESENTATION METHOD; HARTREE-FOCK CALCULATIONS; ONE-DIMENSIONAL METALS; EXCHANGE LATTICE SUMS; FINITE FERMI SYSTEMS
Document URI: http://hdl.handle.net/1942/6966
ISSN: 0020-7608
e-ISSN: 1097-461X
DOI: 10.1002/qua.10552
Category: A1
Type: Journal Contribution
Appears in Collections:Research publications

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