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Theory days on Ultrafast processes in molecules and clusters

Toulouse, Nov 23-25 2022

par Mai Seve-Dinh - 18 novembre 2022

Organizers : M. Belkacem,P. M. Dinh, E. Suraud, N. Tancogne-Dejean

Aim and objectives

Following the tradition of the previous successful meetings that have started in 2009, the Theory Days workshop aims at stimulating constructive discussions, collaborations, and knowledge exchange among a selected group of theoreticians. This year, the fourteenth edition will be dedicated to Ultrafast processes in molecules and clusters.

The workshop will be dedicated to numerical approaches for Ultrafast (UF) phenomena in clusters and molecules following a laser irradiation or a collision with a swift ion. It is now possible to generate laser pulses down to the attosecond domain (10^-18 s) which opens the door to time resolved analysis of system’s response now at the electronic level. Similar time scales are attained with swift projectiles, which raises interesting questions in the general field of irradiation.

Such UF processes underlie numerous physical phenomena which require dedicated analysis, both experimentally and theoretically. We shall focus discussions on how to access to system’s properties from a theoretical viewpoint, which in particular implies a proper choice of relevant observables accessible both experimentally and theoretically.

The aim of the meeting is twofold. We shall discuss possible solutions to develop in order to properly describe UF processes and identify pending underlying problems. We shall also, in the continuity of last year edition of Theory Days on High Performance Computing start to analyse benchmarking results stemming from comparisons between various simulation packages.

The workshop will gather people from various groups working in this domain, mostly in western Europe. The workshop is intended to be a working forum, thus rather informal. The format will consist in a series of long detailed talks, typically 1 hour (40 mn talk + 10 mn for questions) focusing in particular on ongoing problems and open issues.

Scientific program

Exceptionally, and due to the uncertainties concerning the evolution of the sanitary situation, this year’s venue (workshop) will be partly organized through visioconferencing (see zoom links below). The meeting will take place from Wednesday November 23th 2pm to Friday November 25th noon, in room 2 of the 3R4 building.

[rouge]Wed Nov 23th 2022 [/rouge]

Meeting ID : 931 4752 1870

Password : 701288

  • 14:00-14:50 : Valérie Blanchet (CELIA, Université de Bordeaux, Bordeaux, France), in person, "Chiroptical phenomena at the electron timescale"
  • 15:00-15:50 : Nicolas Tancogne-Dejean (Max-Planck Institute for the Structure and the Dynamics of Matter, Hamburg, Germany), visio, "High-harmonic generation from liquids"
  • 16:00-16:50 : Maysa Yusef Buey (Laboratoire de Physique et Chimie Quantiques, Université Paul Sabatier, Toulouse, France), in person, "New Updates DFTB/MM Method and Real Time - TD- DFTB in deMonNano"

[rouge]Thu Nov 24th 2022 Morning [/rouge]

Meeting ID : 958 2946 0527

Password : 092347

  • 09:00-09:50 : Kazuhiro Yabana (University of Tsukuba, Japan), visio, "Propagation effect in high harmonic generation from thin films"
  • 10:00-10:50 : Alexander Kuleff (Universität Heidelberg, Heidelberg, Germany), in person, "Ultrafast non-adiabatic charge dynamics in molecules initiated by ionization or excitation"
  • 11:00-11:50 : D. Dundas (School of Mathematics and Physics, Queen’s University of Belfast, UK), visio, "Dipole instabilities in small molecules after irradiation by XUV laser pulses"

[rouge]Thu Nov 24th 2022 Afternoon [/rouge]

Meeting ID : 963 2617 0877

Password : 279444

  • 14:00-14:50 : Valérie Véniard (LSI, École polytechnique, Palaiseau, France), in person, "Influence of Exact Features of Time-Dependent Kohn-Sham Potential on the Ionization Dynamics"
  • 15:00-15:50 : Alicia Palacios (Universitat Autonoma Madrid, Madrid, Spain), visio, "XUV and X-ray induced ultrafast electron dynamics : state-of-the-art theoretical methods for attosecond science"
  • 16:00-16:50 : Paul-Gerhard Reinhard and Alejandro Estaña (Institute for Theoretical Physics, Univ. Erlangen, Germany, and Laboratoire de Physique Théorique de Toulouse, Université Paul Sabatier, Toulouse, France), both visio and in person, "Quantum Dissipative Dynamics (QDD) code – brief summary with bias on numerics"

[rouge]Fri Nov 25th 2022 [/rouge]

Meeting ID : 924 6222 8453

Password : 318463

  • 09:00-09:50 : Françoise Remacle (Theoretical Physical Chemistry, UR MOLSYS, Université de Liège, Liège, Belgium), visio, "Exploiting electronic coherences for steering selective bond formation in molecules pumped by ultrashort optical pulses"
  • 10:00-10:50 : Aurélien de la Lande (Institut de Chimie Physique, Université Paris-Saclay, Orsay, France), in person, "Fresh Insights on the Physical Stage of Matter Subjected to Ionizing Radiations from New First Principles Approaches"
  • 11:00-11:50 : Discussion, both visio and in person