Tully’s Surface hopping (SH) method has become very popular for the study of non-adiabatic dynamics in the excited states.{tip J. C. Tully, J. Chem. Phys., 1990, 93, 1061.}[1]{/tip} In this talk, I will showcase several applications of SH in the area of photochemistry considering two mechanisms in the excited states: photo-dissociation and proton transfer.{tip R. Crespo-Otero, N. Kungwan and M. Barbatti, Chem. Sci., 2015, 6, 5762–5767.
R. Crespo-Otero, A. Mardykov, E. Sanchez-Garcia, W. Sander and M. Barbatti, Phys. Chem. Chem. Phys., 2014, 16, 18877.
R. Crespo-Otero, A. Mardyukov, E. Sanchez-Garcia, M. Barbatti and W. Sander, ChemPhysChem, 2013, 14, 827–36.}[2-4]{/tip} Practical aspects of these simulations and their implementation in the Newton-X platform{tip M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico and H. Lischka, NEWTON-X: a package for Newtonian dynamics close to the crossing seam, 2013, http://www.newtonx.org.}[5]{/tip} will be discussed with particular focus on the appropriate selection of the electronic structure method.
Winterschool 2016 presentation slides (PDF) - R. Crespo-Otero - 3 MB
Winterschool 2016 presentation slides (Powerpoint)- R. Crespo-Otero - 28 MB
1. J. C. Tully, J. Chem. Phys., 1990, 93, 1061.
2. R. Crespo-Otero, N. Kungwan and M. Barbatti, Chem. Sci., 2015, 6, 5762–5767.
3. R. Crespo-Otero, A. Mardykov, E. Sanchez-Garcia, W. Sander and M. Barbatti, Phys. Chem. Chem. Phys., 2014, 16, 18877.
4. R. Crespo-Otero, A. Mardyukov, E. Sanchez-Garcia, M. Barbatti and W. Sander, ChemPhysChem, 2013, 14, 827–36.
5. M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico and H. Lischka, NEWTON-X: a package for Newtonian dynamics close to the crossing seam, 2013, http://www.newtonx.org.
The 2025 edition of the Virtual Winter School on Computational Chemistry is proudly sponsored by the School of Chemistry at the University of Edinburgh.
The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.
We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.
Virtual Winter School on Computational Chemistry