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Implementation and use of a direct, partially integral‐driven non‐Dyson propagator method for molecular ionization
Author(s) -
Storchi Loriano,
Vitillaro Giuseppe,
Tarantelli Francesco
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21104
Subject(s) - propagator , ionization , ionization energy , function (biology) , work (physics) , computer science , physics , electron , scheme (mathematics) , statistical physics , mathematics , computational physics , quantum mechanics , mathematical analysis , ion , evolutionary biology , biology
The Green's function ADC(3) scheme has been for many years a successful method to predict theoretically the ionization (and electron affinity) spectrum of molecules. However, a dramatic enhancement of the method's power has come only recently, with the development of an approximation method to the one‐particle Green's function which does not make direct use of the Dyson equation. In the present work, we present an efficient computer implementation of this novel approach, with first comparative tests demonstrating its enormous computational advantage over the conventional approach. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009