Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 9, Pages 1529-1535Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b00422
Keywords
-
Categories
Funding
- Spanish MINECO [CTQ2011-22505, CTQ2012-30751, CTQ2013-41307, FIS2013-46159-C3-1-P]
- Generalitat de Catalunya [2014SGR97, 2014SGR-0139, 2014SGR25]
- XRQTC
- Grupos Consolidados UPV/EHU del Gobierno Vasco [IT578-13]
- Beatriu de Pinos Program [2010BP-A00069]
- ICREA Academia Award for Excellence in University Research
- European Research Council [ERC-2010- AdG-267374]
- European Community FP7 project CRONOS [280879-2]
- COST Actions [CM1204, MP1306]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available