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Subsystem TDDFT for spectra and response properties of molecular aggregates

Quantum chemical studies on functional (bio)molecular assemblies are hampered by two basic problems: (i) The computational effort can be prohibitively large, and (ii) the analysis is complicated by the fact that properties of the entire aggregate are calculated. For the purpose of interpretation, however, it is often desirable to determine the contributions of certain subsystems to the calculated property. An example are theories of energy-transfer following absorption processes in pigment aggregates. Such theories work with effective parameters like site energies of pigments, excitonic coupling parameters, and solvent screening factors. In this talk, recent progress in the description of spectra and response properties of large molecular aggregates based on a subsystem approach to time-dependent density functional response theory will be discussed, which allows for an interpretation in terms of fragment properties. A special focus will be on environmental effects on excitonic coupling parameters in solvated pigment dimers and in protein-pigment complexes

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Neugebauer, Johannes
Date: 2010 July 7
Abstract: Quantum chemical studies on functional (bio)molecular assemblies are hampered by two basic problems: (i) The computational effort can be prohibitively large, and (ii) the analysis is complicated by the fact that properties of the entire aggregate are calculated. For the purpose of interpretation, however, it is often desirable to determine the contributions of certain subsystems to the calculated property. An example are theories of energy-transfer following absorption processes in pigment aggregates. Such theories work with effective parameters like site energies of pigments, excitonic coupling parameters, and solvent screening factors. In this talk, recent progress in the description of spectra and response properties of large molecular aggregates based on a subsystem approach to time-dependent density functional response theory will be discussed, which allows for an interpretation in terms of fragment properties. A special focus will be on environmental effects on excitonic coupling parameters in solvated pigment dimers and in protein-pigment complexes
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video/H263
Citation: Neugebauer, J. (2010). Subsystem TDDFT for spectra and response properties of molecular aggregates. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 6 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1712
Document access: http://hdl.handle.net/10256.1/1712
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: Subsystem TDDFT for spectra and response properties of molecular aggregates
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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