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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:
It is part of: Journal of Physical Chemistry Letters, 2015, vol. 6, num. 9, p. 1529-1535
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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))

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