Albareda, GuillermoBofill i Villà, Josep M.Tavernelli, IvanoHuarte Larrañaga, FermínIllas i Riera, FrancescRubio, Angel2020-03-252020-03-252015-04-021948-7185https://hdl.handle.net/2445/153918We 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 mechanically7 p.application/pdfeng(c) American Chemical Society , 2015Química físicaQuímica quànticaDinàmica molecularPhysical and theoretical chemistryQuantum chemistryMolecular dynamicsinfo:eu-repo/semantics/article6503802020-03-25info:eu-repo/semantics/openAccess