Forthcoming Events

05.09.2022 - 09.09.2022, Iseolago hotel, Iseo, Italy.


MUST2022 Conference- a great success!
New scientific highlights- by MUST PIs Wörner, Chergui, and Richardson
FELs of Europe prize for Jeremy Rouxel- “Development or innovative use of advanced instrumentation in the field of FELs”
Ruth Signorell wins Doron prizefor pioneering contributions to the field of fundamental aerosol science
New FAST-Fellow Uwe Thumm at ETH- lectures on Topics in Femto- and Attosecond Science
International Day of Women and Girls in Science- SSPh asked female scientists about their experiences
New scientific highlight- by MUST PIs Milne, Standfuss and Schertler
EU XFEL Young Scientist Award for Camila Bacellar,beamline scientist and group leader of the Alvra endstation at SwissFEL
Prizes for Giulia Mancini and Rebeca Gomez CastilloICO/IUPAP Young Scientist Prize in Optics & Ernst Haber 2021
Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List- for the development of asymmetric organocatalysis
NCCR MUST at Scientifica 2021- Lightning, organic solar cells, and virtual molecules
#NCCRWomen- NCCR MUST celebrates 50 years women’s right to vote in Switzerland

New strategies for non-adiabatic dynamics with trajectories

Date Do, 11.07.2019 - Do, 11.07.2019
Time 16.45
Speaker Dr. Ivano Tavernelli, IBM, Zürich
Location ETHZ Hönggerberg, HCI D 2
Program Among the most commonly used trajectory-based mixed quantum-classical schemes are Ehrenfest dynamics and Tully’s fewest switching surface hopping (FSSH). Despite their enormous impact in the quantum chemistry community, these methods suffer from many limitations e.g., the impossibility to describe wavepacket branching in Ehrenfest dynamics and the presence of over-coherence in FSSH. These failures are mainly associated to the approximate character of these approaches, which can hardly be improved due to the lack of a solid theoretical derivation.
To overcome these limitations, several alternative trajectory-based methods have been developed, which all share the common feature of being derived from a well defined mixed quantumclassical limit of the underlying exact time-dependent Schrödinger equation. Among others, there are multiple spawning [1], Bohmian dynamics [2], exact factorization [3] and the conditional wavefunction approaches.
In this talk, I present some novel and promising trajectory-based NAMD schemes derived from different rigorous mixed quantum-classical limits of the exact electron-nuclear quantum dynamics. In particular, I describe the derivation and the implementation of a trajectory-based solution of Bohmian dynamics and a mixed quantum-classical limit of the exact factorization theorem, which leads to a new trajectory-based non-adiabatic scheme [4, 5] (named coupled trajectory mixed quantum-classical dynamics, CT-MQCD) that can capture important nuclear quantum coherence/decoherence effects neglected in FSSH. The CT-MQCD approach and its single-trajectory limit are then applied to the study of the ultrafast electron and nuclear dynamics of photo-excited oxirane [4] and of ionized amino acids [6] in the gas phase.

[1] M. Ben-Nun, J. Quenneville , and T. J. Martínez, J. Phys. Chem. A 104, 5161–5175 (2000).
[2] B.F.E. Curchod, I. Tavernelli, J. Chem. Phys. 138, 184112 (2013); I. Tavernelli, Phys. Rev. A, 87, 042501 (2013).
[3] A. Abedi, F. Agostini, E.K.U. Gross, Europhysics Letters 106, 33001 (2014).
[4] S.K. Min, F. Agostini, I. Tavernelli, E. K. U. Gross, J. Phys. Chem. Lett., 8, 3048-3055 (2017).
[5] F. Agostini, I. Tavernelli, G. Ciccotti, Eur. Phys. J., accepted, May 2018.
[6] M. Lara-Astiaso, D. Ayuso, I. Tavernelli, P. Decleva, A. Palacios, F. Martin, Faraday discussions, 194, 41-59 (2016).
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