Simulating the fundamental reactivity of molecules, in particular after photo-excitation, requires solution of the time-dependent Schrödinger equation with the nuclei treated as quantum particles. These quantum dynamics simulations are a present active field of research. They provide interpretation of experiments such as pump-probe spectroscopy, and give insight into the excited-state chemistry for molecules of biological and technological importance, either isolated or in the condensed phase. They are, however, technically and computationally challenging. In this workshop, we will bring together chemists, mathematicians and physicists with the aim to make the separate communities aware that we are often looking at different aspects of the same problem, and to set common grounds for future progress. A set of topics will be discussed that represent the difficulties of present-day approaches. These are (i) Including solvent (ii) Diabatisation (iii) Exact factorisation and novel surface hopping (iv) Multiple-state crossings and (v) General non-adiabatic couplings.
09:00 | 10:00 | Arrival, registration and coffee | |
10:00 | 10:15 | Welcome by Lorentz Centre | |
10:15 | 10:30 | Introduction by organizers - Objectives and Goals | |
10:30 | 11:30 | Talk on Topic 1 (Graham Worth) + Discussion | |
11:30 | 12:00 | Coffee Break | |
12:00 | 13:00 | Talk on Topic 2 (Federica Agostini) + Discussion | |
13:00 | 14:00 | Lunch break | |
14:00 | 14:30 | Setting up discussion groups. Select chairs and rapporteurs | |
14:30 | 16:00 | Focused meetings Topics 1+2 (Discussion leaders: Shirin Faraji & David Lauvergnat) | |
16:00 | 16:30 | Coffee break | |
16:00 | 16:30 | Early Career Researcher presentations | |
18:00 | 19:30 | Welcome : wine & cheese party |
09:00 | 10:00 | Talk on Topic 3 (Caroline Lasser + Discussion | |
10:00 | 10:30 | Coffee break | |
10:30 | 11:30 | Talk on topic 4 (Benjamin Lasorne) + Discussion | |
11:30 | 13:00 | Generic Discussion on Topics 1+2 | |
13:00 | 14:00 | Lunch break | |
14:30 | 16:00 | Focused meetings Topics 3+4 (Discussion leaders: Basile Curchod & Clotilde Fermanian-Kammerer) | |
16:00 | 16:30 | Coffee break | |
16:30 | 18:30 | Generic discussion on Topics 3+4 |
09:00 | 10:30 | Genereic interactive discussion on the E-CAM initiative (Discussion leader: Sara Bonella) | |
10:30 | 11:00 | Coffee break | |
11:00 | 11:30 | Webinar 1 Nada Doslic | |
11:30 | 12:00 | Webinar 2 Tom Penfold | |
12:00 | 14:00 | Lunch break + walk | |
14:00 | 15:30 | Interactive discussion with remote participants | |
15:30 | 16:00 | Coffee break | |
16:00 | 16:30 | Webinar 3 Craig Martens | |
16:30 | 17:00 | Webinar 4 Yohann Scribano | |
17:00 | 17:30 | Websinar 5 Roman Schubert | |
17:30 | 18:00 | Webinar 6 Emilio Artcho | |
18:15 | 21:00 | Workshop dinner |
09:00 | 10:00 | Report of achievements from focused sessions | |
10:00 | 11:00 | Initiating Roadmaps | |
11:00 | 11:30 | Coffee break | |
11:30 | 12:00 | Invited talk 1 Aaron Kelly | |
12:00 | 12:30 | Invited talk 2 Jiri Vanicek | |
12:30 | 14:00 | Lunch Break | |
14:00 | 15:30 | Final meetings Topics 1+2+3+4 | |
15:30 | 16:00 | Coffee break | |
16:00 | 16:30 | Webinar 7 Loic Joubert-Doriol | |
16:30 | 17:00 | Webinar 8 Klaus Moller | |
17:00 | 17:30 | Webinar 9 Christian lubicj |
09:00 | 10:00 | Results of topic discussions (Rapporteurs) | |
10:00 | 11:00 | Finalise Roadmaps | |
11:00 | 12:30 | Overview of workshop and discussion of achievements (organizers) | |
11:00 | 12:30 | Coffee break | |
12:30 | 14:00 | Lunch Break | |
14:00 | 15:00 | Optional time for discussion of potential collaborations and funding opportunitites | |
15:00 | 15:30 | Departure |