UPV/EHU - Universidad del Pais Vasco / Euskal Herriko Unibertsitatea [Espagne] (Barrio Sarriena s/n, 48940 Leioa, Bizkaia
Campus d'Álava : Vice-Rectorado, San Antonio 41, 01005 Vitoria ;
campus de Biscaye et services centraux : Apdo 1397, 48080 Bilbao ;
campus de Guipúzcoa : Vice-Rectorado, Fuenterrabia 13-1° , 20006 San Sebastián - Spain)
Abstract : A coherent approach to the description of double excitations in correlated materials is presented: We derive stringent mathematical conditions on the algebraical structure of the Bethe–Salpeter and time-dependent density functional theory kernels that avoid the occurrence of spurious and nonphysical excitations. We discuss how these conditions need to be respected at any level of approximation, including the commonly used local density and static screening approximations. We propose a correlated kernel for the Bethe–Salpeter equation, and we illustrate several aspects of our approach with numerical calculations for model molecular systems.
https://hal-polytechnique.archives-ouvertes.fr/hal-00564857
Contributor : France Pochad
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Submitted on : Thursday, February 10, 2011 - 11:48:06 AM
Last modification on : Wednesday, March 27, 2019 - 4:26:01 PM
Davide Sangalli, Pina Romaniello, Giovanni Onida, Andrea Marini. Double excitations in correlated systems: A many–body approach. Journal of Chemical Physics, American Institute of Physics, 2011, 134, pp.034115. ⟨10.1063/1.3518705⟩. ⟨hal-00564857⟩
