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dc.contributor.authorSteindal, Arnfinn Hykkerud
dc.contributor.authorBeerepoot, Maarten
dc.contributor.authorRingholm, Magnus
dc.contributor.authorList, Nanna Holmgaard
dc.contributor.authorRuud, Kenneth
dc.contributor.authorKongsted, Jacob
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.date.accessioned2017-01-24T12:43:44Z
dc.date.available2017-01-24T12:43:44Z
dc.date.issued2016-09-19
dc.description.abstractWe present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree–Fock and Kohn–Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules embedded in polarizable atomistic molecular environments ranging from solvents to complex heterogeneous macromolecules such as proteins. In addition, environmental effects on multiphoton absorption (MPA) properties can be studied by evaluating single residues of the response functions. The PE approach includes mutual polarization effects between the quantum and classical parts of the system through induced dipoles that are determined self-consistently with respect to the electronic density. The applicability of our approach is demonstrated by calculating MPA strengths up to four-photon absorption for the green fluorescent protein. We show how the size of the quantum region, as well as the treatment of the border between the quantum and classical regions, is crucial in order to obtain reliable MPA predictions.en_US
dc.descriptionThis article is licensed under a <a href="https://creativecommons.org/licenses/by/3.0/">Creative Commons Attribution 3.0 Unported Licence.</a><br> DOI: <a href="https://doi.org/10.1039/C6CP05297E">10.1039/C6CP05297E</a>en_US
dc.identifier.citationPhysical Chemistry, Chemical Physics - PCCP 2016, 18(40):28339-28352en_US
dc.identifier.cristinIDFRIDAID 1403474
dc.identifier.doi10.1039/C6CP05297E
dc.identifier.issn1463-9076
dc.identifier.urihttps://hdl.handle.net/10037/10211
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleOpen-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systemsen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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