Work

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

Year: 2017

Type: article

Abstract: 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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4985565

Authors: Nanna Holmgaard List, Patrick Norman, Jacob Kongsted, Hans Jørgen Aagaard Jensen

Institutions: KTH Royal Institute of Technology, University of Southern Denmark

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze