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A quantum-mechanica...
A quantum-mechanical perspective on linear response theory within polarizable embedding
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- Holmgaard List, Nanna (författare)
- KTH,Teoretisk kemi och biologi
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- Norman, Patrick (författare)
- KTH,Teoretisk kemi och biologi
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Kongsted, J. (författare)
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Jensen, H. J (författare)
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(creator_code:org_t)
- American Institute of Physics (AIP), 2017
- 2017
- Engelska.
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 146:23
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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