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Prof. Maurizio Persico
Prof.ssa Federica Agostini (Université Paris-Saclay)

Title of the PhD project:
Exact Factorizationt and Nonadiabatic Dynamic with classical trajectories

Abstract of the PhD project:
Starting from the exact factorization (EF) of the electron-nuclear wave function an alternative trajectory-based algorithm to excited-state dynamics was recently proposed. In particular, this algorithm allows to have full control of the approximations introduced to simplify the original equations as well as the ability to capture subtle quantum mechanical features such as branching of pathways and quantum decoherence. Preliminary tests show that the EF can solve the problem of excess coherence of trajectory-based methods at the root. The EF requires to propagate a large number of trajectories in parallel, and for this purpose it is important to pass from ab initio methods for the electronic structure to semiempirical methods such as the FOMO-CI developed in Pisa. Moreover in Pisa great experience has been acquired on the problem of excess of coherence in surface-hopping and on possible corrections of the problem. In thid project the implementation will involve the use of many parts of the surface-hopping code developed in the laboratories of Pisa, while other parts can be taken from the codes developed in the Paris-Sud group. In this way it will be possible to compare the results obtained with EF with those obtained by classic SH or with decoherence corrections for realistically complex processes (e.g. photoframmentation of azomethane, photoisomerization of azobenzene or InterSystem Crossing in benzophenone).

● “Antiadiabatic View of Fast Environmental Effects on Optical Spectra” D. K. Andrea Phan Huu, Rama Dhali, Carlotta Pieroni, Francesco Di Maiolo, Cristina Sissa, Francesca Terenziani, and Anna Painelli. Phys. Rev. Lett. 124, 107401 – Published 10 March 2020.
● “Relaxation dynamics through a conical intersection: Quantum and quantum–classical studies” Carlotta Pieroni, Emanuele Marsili, David Lauvergnat, Federica Agostini. J. Chem. Phys. 154, 034104 – Published 15 January 2021.

● “Nonadiabatic Dynamics with coupled Trajectories” Carlotta Pieroni and Federica Agostini. J. Chem. Theory Comput. 2021, 17, 10, 5969–5991 - Publication Date: September 10, 2021

Oral communications at conferences:

Poster communications at conferences:
● Carlotta Pieroni, Francesco Di Maiolo, Anna Painelli, “Intermolecular Energy Transfer in Real Time”, International conference of Nanochemistry of Molecular Materials for 2-Photon Functional Applications, May 10-12 2017, Parma (Italy).
● Carlotta Pieroni, Emanuele Marsili, David Lauvergnat, and Giovanni Granucci, Federica Agostini, Maurizio Persico “Relaxation dynamics through a conical intersection: Quantum and quantum classical studies” Chemistry For the Future, Pisa, University of Pisa, online, June 30 – July 2 2021.

Other achievements: