Alessandro Chiesa, Francesco Tacchino, et al.
Nature Physics
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.
Alessandro Chiesa, Francesco Tacchino, et al.
Nature Physics
Daniel Miller, Daniel Loss, et al.
Journal of Physics A
Nikita Astrakhantsev, Guglielmo Mazzola, et al.
PRResearch
Basile F. E. Curchod, Federica Agostini, et al.
European Physical Journal B