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Título: | Conditional Born-Oppenheimer dynamics: Quantum dynamics simulations for the model porphine |
Autor: | Albareda, Guillermo; Rubio, Angel CSIC ORCID | Fecha de publicación: | 2015 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry Letters 6(9): 1529-1535 (2015) | Resumen: | 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. | URI: | http://hdl.handle.net/10261/136340 | DOI: | 10.1021/acs.jpclett.5b00422 | Identificadores: | doi: 10.1021/acs.jpclett.5b00422 e-issn: 1948-7185 |
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