Journal Article

PUBDB-2016-03053

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Conditional Born–Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine

Albareda, G. (Corresponding author) ; Bofill, J. M. ; Tavernelli, I. ; Huarte-Larrañaga, F. ; Illas, F. ; Rubio, A.CFEL*MPG*

2015
ACS Washington, DC

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Please use a persistent id in citations: doi: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.

Note: (c) American Chemical Society

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Contributing Institute(s):

1. Forschungsgruppe für strukturelle Dynamik (MPSD)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)
2. DYNAMO - Dynamical processes in open quantum systems: pushing the frontiers of theoretical spectroscopy (267374) (267374)
3. CRONOS - Time dynamics and ContROl in naNOStructures for magnetic recording and energy applications (280879) (280879)

Experiment(s):

1. No specific instrument

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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