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Journal Article

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


Rubio,  Angel
Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science & Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany;
Nano-Bio Spectroscopy Group and ETSF, Departamento Fisica de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastián, Spain;

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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.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0026-D0B0-8
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.