A quantum-mechanical perspective on linear response theory within polarizable embedding

Publikation: Forskning - peer reviewTidsskriftartikel

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We present a derivation of linear response theory within polarizable embedding starting from a rigorous quantum-mechanical treatment of a composite system. To this aim, two different subsystem decompositions (symmetric and nonsymmetric) of the linear response function are introduced and the pole structures as well as residues of the individual terms are discussed. In addition to providing a thorough justification for the descriptions used in polarizable embedding models, this theoretical analysis clarifies which form of the response function to use and highlights complications in separating out subsystem contributions to molecular properties. The basic features of the presented expressions and various approximate forms are illustrated by their application to a composite model system.

OriginalsprogEngelsk
Artikelnummer234101
TidsskriftJournal of Chemical Physics
Vol/bind146
Tidsskriftsnummer23
Antal sider15
ISSN0021-9606
DOI
StatusUdgivet - 2017