dc.contributor.author | Steindal, Arnfinn Hykkerud | |
dc.contributor.author | Beerepoot, Maarten | |
dc.contributor.author | Ringholm, Magnus | |
dc.contributor.author | List, Nanna Holmgaard | |
dc.contributor.author | Ruud, Kenneth | |
dc.contributor.author | Kongsted, Jacob | |
dc.contributor.author | Olsen, Jógvan Magnus Haugaard | |
dc.date.accessioned | 2017-01-24T12:43:44Z | |
dc.date.available | 2017-01-24T12:43:44Z | |
dc.date.issued | 2016-09-19 | |
dc.description.abstract | We 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.description | This 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.citation | Physical Chemistry, Chemical Physics - PCCP 2016, 18(40):28339-28352 | en_US |
dc.identifier.cristinID | FRIDAID 1403474 | |
dc.identifier.doi | 10.1039/C6CP05297E | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://hdl.handle.net/10037/10211 | |
dc.language.iso | eng | en_US |
dc.publisher | Royal Society of Chemistry | en_US |
dc.rights.accessRights | openAccess | en_US |
dc.subject | VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440 | en_US |
dc.subject | VDP::Mathematics and natural science: 400::Chemistry: 440 | en_US |
dc.title | Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems | en_US |
dc.type | Journal article | en_US |
dc.type | Tidsskriftartikkel | en_US |
dc.type | Peer reviewed | en_US |