Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/153918
Title: | Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine |
Author: | Albareda, Guillermo Bofill i Villà, Josep M. Tavernelli, Ivano Huarte Larrañaga, Fermín Illas i Riera, Francesc Rubio, Angel |
Keywords: | Química física Química quàntica Dinàmica molecular Physical and theoretical chemistry Quantum chemistry Molecular dynamics |
Issue Date: | 2-Apr-2015 |
Publisher: | American Chemical Society |
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 |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpclett.5b00422 |
It is part of: | Journal of Physical Chemistry Letters, 2015, vol. 6, num. 9, p. 1529-1535 |
URI: | http://hdl.handle.net/2445/153918 |
Related resource: | https://doi.org/10.1021/acs.jpclett.5b00422 |
ISSN: | 1948-7185 |
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 |
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