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dc.creatorDohn A.O., Jónsson E.O., Levi G., Mortensen J.J., Lopez-Acevedo O., Thygesen K.S., Jacobsen K.W., Ulstrup J., Henriksen N.E., Møller K.B., Jónsson H.spa
dc.date.accessioned2018-04-13T16:34:49Z
dc.date.available2018-04-13T16:34:49Z
dc.date.created2017
dc.identifier.issn15499618
dc.identifier.urihttp://hdl.handle.net/11407/4568
dc.description.abstractA multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave (GPAW) implementation of density functional theory and a classical potential energy function. The scheme is implemented in a general fashion and can be used with various choices for the descriptions of the QM or MM regions. Tests on H2O clusters, ranging from dimer to decamer show that no systematic energy errors are introduced by the coupling that exceeds the differences in the QM and MM descriptions. Over 1 ns of liquid water, Born-Oppenheimer QM/MM molecular dynamics (MD) are sampled combining 10 parallel simulations, showing consistent liquid water structure over the QM/MM border. The method is applied in extensive parallel MD simulations of an aqueous solution of the diplatinum [Pt2(P2O5H2)4]4- complex (PtPOP), spanning a total time period of roughly half a nanosecond. An average Pt-Pt distance deviating only 0.01 Å from experimental results, and a ground-state Pt-Pt oscillation frequency deviating by <2% from experimental results were obtained. The simulations highlight a remarkable harmonicity of the Pt-Pt oscillation, while also showing clear signs of Pt-H hydrogen bonding and directional coordination of water molecules along the Pt-Pt axis of the complex. © 2017 American Chemical Society.eng
dc.language.isoeng
dc.publisherAmerican Chemical Societyspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85038262208&doi=10.1021%2facs.jctc.7b00621&partnerID=40&md5=6905c4c34f6d486b8f9975cd410f32ddspa
dc.sourceScopusspa
dc.titleGrid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complexspa
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationFaculty of Physical Sciences and Science Institute, University of Iceland, Reykjavĺk, Iceland; Department of Chemistry, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; Department of Applied Physics, Aalto University, Espoo, Finland; Facultad de Ciencias Baśicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, Colombiaspa
dc.identifier.doi10.1021/acs.jctc.7b00621
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.abstractA multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave (GPAW) implementation of density functional theory and a classical potential energy function. The scheme is implemented in a general fashion and can be used with various choices for the descriptions of the QM or MM regions. Tests on H2O clusters, ranging from dimer to decamer show that no systematic energy errors are introduced by the coupling that exceeds the differences in the QM and MM descriptions. Over 1 ns of liquid water, Born-Oppenheimer QM/MM molecular dynamics (MD) are sampled combining 10 parallel simulations, showing consistent liquid water structure over the QM/MM border. The method is applied in extensive parallel MD simulations of an aqueous solution of the diplatinum [Pt2(P2O5H2)4]4- complex (PtPOP), spanning a total time period of roughly half a nanosecond. An average Pt-Pt distance deviating only 0.01 Å from experimental results, and a ground-state Pt-Pt oscillation frequency deviating by <2% from experimental results were obtained. The simulations highlight a remarkable harmonicity of the Pt-Pt oscillation, while also showing clear signs of Pt-H hydrogen bonding and directional coordination of water molecules along the Pt-Pt axis of the complex. © 2017 American Chemical Society.eng
dc.creator.affiliationDohn, A.O., Faculty of Physical Sciences and Science Institute, University of Iceland, Reykjavĺk, Iceland; Jónsson, E.O., Faculty of Physical Sciences and Science Institute, University of Iceland, Reykjavĺk, Iceland; Levi, G., Department of Chemistry, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; Mortensen, J.J., CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; Lopez-Acevedo, O., Department of Applied Physics, Aalto University, Espoo, Finland, Facultad de Ciencias Baśicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, Colombia; Thygesen, K.S., CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; Jacobsen, K.W., CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; Ulstrup, J., Department of Chemistry, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; Henriksen, N.E., Department of Chemistry, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; Møller, K.B., Department of Chemistry, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark; Jónsson, H., Faculty of Physical Sciences and Science Institute, University of Iceland, Reykjavĺk, Iceland, Department of Applied Physics, Aalto University, Espoo, Finlandspa
dc.relation.ispartofesJournal of Chemical Theory and Computationspa
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