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  Conditional Born−Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine

Albareda, G., Bofill, J. M., Tavernelli, I., Huarte-Larrañaga, F., Illas, F., & Rubio, A. (2015). Conditional Born−Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine. The Journal of Physical Chemistry Letters, 6(9), 1529-1535. doi:10.1021/acs.jpclett.5b00422.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-D0B0-8 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-D0B1-6
Genre: Journal Article

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Locator:
http://dx.doi.org/10.1021/acs.jpclett.5b00422 (Publisher version)
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 Creators:
Albareda, Guillermo1, 2, Author
Bofill, Josep Maria1, 3, Author
Tavernelli, Ivano4, Author
Huarte-Larrañaga, Fermin1, 2, Author
Illas, Francesc1, 2, Author
Rubio, Angel5, 6, 7, Author              
Affiliations:
1Institut de Química Teòrica i Computacional, Universitat de Barcelona, Barcelona 08028, Spain, ou_persistent22              
2Departament de Química Física, Universitat de Barcelona, Barcelona 08028, Spain, ou_persistent22              
3Departament de Química Orgànica, Universitat de Barcelona, Barcelona 08028, Spain, ou_persistent22              
4IBM Research Zurich, Säumerstrasse 4, 8803 Rüschlikon, Switzerland, ou_persistent22              
5Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              
6Center for Free-Electron Laser Science & Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              
7Nano-Bio Spectroscopy Group and ETSF, Departamento Fisica de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastián, Spain, ou_persistent22              

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Free keywords: Ab-initio Molecular Dynamics; Quantum Dynamics; Quantum Trajectories; Quantum Effects; Born−Oppenheimer Approximation; Porphine
 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.

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Language(s): eng - English
 Dates: 2015-02-272015-04-022015-04-022015-05-07
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.5b00422
 Degree: -

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Title: The Journal of Physical Chemistry Letters
  Other : J. Phys. Chem. Lett.
  Abbreviation : JPCLett
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 6 (9) Sequence Number: - Start / End Page: 1529 - 1535 Identifier: CoNE: /journals/resource/1948-7185