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Article

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Accepted version

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2015-04-02

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/153918

Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine

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https://doi.org/10.1021/acs.jpclett.5b00422

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

Subject

Química física, Química quàntica, Dinàmica molecular

Subject (English)

Physical and theoretical chemistry, Quantum chemistry, Molecular dynamics

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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

Citation

ALBAREDA, Guillermo, et al. Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine. Journal of Physical Chemistry Letters. 2015. Vol. 6, num. 9, pags. 1529-1535. ISSN 1948-7185. [consulted: 12 of August of 2026]. Available at: https://hdl.handle.net/2445/153918

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