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Double excitations in correlated systems: A many\textendashbody approach

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  • Double excitations in correlated systems: A many\textendashbody approach
Author
Davide Sangalli
P. Romaniello
G Onida
Andrea Marini
Keywords
Bethe-Salpeter equation
density functional theory
many-body problems
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\textendashSalpeter 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\textendashSalpeter equation, and we illustrate several aspects of our approach with numerical calculations for model molecular systems.

Year of Publication
2011
Journal
J. Chem. Phys.
Volume
134, 034115
URL
http://jcp.aip.org/resource/1/jcpsa6/v134/i3/p034115_s1
DOI
10.1063/1.3518705
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