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http://hdl.handle.net/2445/153918
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DC Field | Value | Language |
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dc.contributor.author | Albareda, Guillermo | - |
dc.contributor.author | Bofill i Villà, Josep M. | - |
dc.contributor.author | Tavernelli, Ivano | - |
dc.contributor.author | Huarte Larrañaga, Fermín | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.contributor.author | Rubio, Angel | - |
dc.date.accessioned | 2020-03-25T13:04:08Z | - |
dc.date.available | 2020-03-25T13:04:08Z | - |
dc.date.issued | 2015-04-02 | - |
dc.identifier.issn | 1948-7185 | - |
dc.identifier.uri | http://hdl.handle.net/2445/153918 | - |
dc.description.abstract | We report a new theoretical approach to solve adiabatic quantum molecular dynamics halfway between wave function and trajectory-based methods. The evolution of a N- body nuclear wave function moving on a 3N-dimensional Born−Oppenheimer potential-energy hyper-surface is rewritten in terms of single-nuclei wave functions evolving nonunitarily on a 3-dimensional potential-energy surface that depends parametrically on the configuration of an ensemble of generally defined trajectories. The scheme is exact and, together with the use of trajectory-based statistical techniques, can be exploited to circumvent the calculation and storage of many-body quantities (e.g., wave function and potential-energy surface) whose size scales exponentially with the number of nuclear degrees of freedom. As a proof of concept, we present numerical simulations of a 2-dimensional model porphine where switching from concerted to sequential double proton transfer (and back) is induced quantum mechanically | - |
dc.format.extent | 7 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpclett.5b00422 | - |
dc.relation.ispartof | Journal of Physical Chemistry Letters, 2015, vol. 6, num. 9, p. 1529-1535 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jpclett.5b00422 | - |
dc.rights | (c) American Chemical Society , 2015 | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Química física | - |
dc.subject.classification | Química quàntica | - |
dc.subject.classification | Dinàmica molecular | - |
dc.subject.other | Physical and theoretical chemistry | - |
dc.subject.other | Quantum chemistry | - |
dc.subject.other | Molecular dynamics | - |
dc.title | Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 650380 | - |
dc.date.updated | 2020-03-25T13:04:09Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/FP7/335040/EU//DYNAMO | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/FP7/280879/EU//CRONOS | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Publicacions de projectes de recerca finançats per la UE |
Files in This Item:
File | Description | Size | Format | |
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650380.pdf | 10.85 MB | Adobe PDF | View/Open |
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