Watching Chemistry Happen

12 - 16 April 2021

Venue: Lorentz Center@Snellius

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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.


    Monday 12 April

    09:0010:00 Arrival, registration and coffee
    10:0010:15 Welcome by Lorentz Centre
    10:1510:30 Introduction by organizers - Objectives and Goals
    10:3011:30 Talk on Topic 1 (Graham Worth) + Discussion
    11:3012:00 Coffee Break
    12:0013:00 Talk on Topic 2 (Federica Agostini) + Discussion
    13:0014:00 Lunch break
    14:0014:30 Setting up discussion groups. Select chairs and rapporteurs
    14:3016:00 Focused meetings Topics 1+2 (Discussion leaders: Shirin Faraji & David Lauvergnat)
    16:0016:30 Coffee break
    16:0016:30 Early Career Researcher presentations
    18:0019:30 Welcome : wine & cheese party

    Tuesday 13 April

    09:0010:00 Talk on Topic 3 (Caroline Lasser + Discussion
    10:0010:30 Coffee break
    10:3011:30 Talk on topic 4 (Benjamin Lasorne) + Discussion
    11:3013:00 Generic Discussion on Topics 1+2
    13:0014:00 Lunch break
    14:3016:00 Focused meetings Topics 3+4 (Discussion leaders: Basile Curchod & Clotilde Fermanian-Kammerer)
    16:0016:30 Coffee break
    16:3018:30 Generic discussion on Topics 3+4

    Wednesday 14 April

    09:0010:30 Genereic interactive discussion on the E-CAM initiative (Discussion leader: Sara Bonella)
    10:3011:00 Coffee break
    11:0011:30 Webinar 1 Nada Doslic
    11:3012:00 Webinar 2 Tom Penfold
    12:0014:00 Lunch break + walk
    14:0015:30 Interactive discussion with remote participants
    15:3016:00 Coffee break
    16:0016:30 Webinar 3 Craig Martens
    16:3017:00 Webinar 4 Yohann Scribano
    17:0017:30 Websinar 5 Roman Schubert
    17:3018:00 Webinar 6 Emilio Artcho
    18:1521:00 Workshop dinner

    Thursday 15 April

    09:0010:00 Report of achievements from focused sessions
    10:0011:00 Initiating Roadmaps
    11:0011:30 Coffee break
    11:3012:00 Invited talk 1 Aaron Kelly
    12:0012:30 Invited talk 2 Jiri Vanicek
    12:3014:00 Lunch Break
    14:0015:30 Final meetings Topics 1+2+3+4
    15:3016:00 Coffee break
    16:0016:30 Webinar 7 Loic Joubert-Doriol
    16:3017:00 Webinar 8 Klaus Moller
    17:0017:30 Webinar 9 Christian lubicj

    Friday 16 April

    09:0010:00 Results of topic discussions (Rapporteurs)
    10:0011:00 Finalise Roadmaps
    11:0012:30 Overview of workshop and discussion of achievements (organizers)
    11:0012:30 Coffee break
    12:3014:00 Lunch Break
    14:0015:00 Optional time for discussion of potential collaborations and funding opportunitites
    15:0015:30 Departure
    Please log in to view the participants information...

    Graham Worth, University College London  

    Federica Agostini, University of Paris-Sud  

    Benjamin Lasorne, ICGM Montpellier  

    Caroline Lasser, Technische Universit√§t M√ľnchen  

    Anastasia Borschevsky, University of Groningen  

Michelle Grandia

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