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dc.contributor.authorBeerepoot, Maarten
dc.contributor.authorSteindal, Arnfinn Hykkerud
dc.contributor.authorRuud, Kenneth
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.contributor.authorKongsted, Jacob
dc.date.accessioned2022-04-06T07:55:33Z
dc.date.available2022-04-06T07:55:33Z
dc.date.issued2014-03-26
dc.description.abstractWe present a systematic investigation of the influence of polarization effects from a surrounding medium on the excitation energies of a chromophore. We use a combined molecular dynamics and polarizable embedding time-dependent density functional theory (PE-TD-DFT) approach for chromophores in pro- teins and in homogeneous solvents. The mutual polarization between the chromophore and its surround- ings is included in the PE-TD-DFT approach through the use of induced dipoles, placed on all atoms in the classical region, and self-consistent optimization of the quantum and classical polarizable regions. By varying the subset of sites in the environment for which atomic polarizabilities are included, we inves- tigate to what distance from the quantum region explicit polarization effects need to be taken into account in order to provide converged excitation energies. Our study gives new insight into the range of polarization interactions for chromophores in different chemical environments. We find that the rate of convergence of excitation energies with respect to polarization cut-off is much slower for chromoph- ores in an ordered environment such as a protein than for chromophores in a homogeneous medium such as a solvent. We show that this in part is related to the (partial) charges in the protein. Our results provide insight into how to define a representation of complex environments of different kinds in an accurate and affordable way.en_US
dc.descriptionAccepted manuscript version, licensed <a href=http://creativecommons.org/licenses/by-nc-nd/4.0/> CC BY-NC-ND 4.0. </a>en_US
dc.identifier.citationBeerepoot MTP, Steindal AHS, Ruud K, Olsen JMH, Kongsted J. Convergence of environment polarization effects in multiscale modeling of excitation energies. Computational and Theoretical Chemistry. 2014;1040-1041:304-311en_US
dc.identifier.cristinIDFRIDAID 1142307
dc.identifier.doi10.1016/j.comptc.2014.03.022
dc.identifier.issn2210-271X
dc.identifier.issn2210-2728
dc.identifier.urihttps://hdl.handle.net/10037/24718
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.journalComputational and Theoretical Chemistry
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.relation.projectIDNotur/NorStore: NN4654ken_US
dc.relation.projectIDEU: 279619en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2014 The Author(s)en_US
dc.titleConvergence of environment polarization effects in multiscale modeling of excitation energiesen_US
dc.type.versionacceptedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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