CECAM

From quantum to classical molecular dynamics

Location : CECAM-FR-MOSER Maison de la Simulation Bâtiment 565 – Digiteo CEA Saclay 91191 Gif-sur-Yvette cedex
May 20, 2019 – May 24, 2019

The purpose of this 5 days tutorial is to present the state-of-the-art molecular dynamics treatments from quantum to classical approaches for several classes of processes (i) ro-vibrational spectra of small molecules (ii) nuclear quantum effects in condensed phase (ii) reactive and inelastic collisions in gas phase (iii) photoinduced processes (iv) properties of biomolecules.

Topics:

  • Quantum simulation of anharmonic systems.
  • The time independent and time dependent quantum methods for solving the inelastic and reactive collision processes.
  • Path-integral methods for studying nuclear quantum effects.
  • Trajectory-based approaches to excited-state dynamics: from Tully’s surface hopping to Mixed Quantum/Classical strategy.
  • Steered molecular dynamics to probe the mechanical properties of biomolecules.

 

Location : CECAM-FR-MOSER, Maison de la Simulation Bâtiment 565 – Digiteo CEA Saclay 91191 Gif-sur-Yvette cedex

Central African Republic

Stève-Jonathan KOYAMBO-KONZAPA (Université de Bangui (RCA))

Croatia

Tomislav Piteša (Ruđer Bošković Institute)

France

Gabriel Breuil (Institut Charles Gerhardt)
Frédéric CELERSE (Sorbonne Université)
Mohamed Cheraki (Laboratoire Modélisation et Simulation Multi Echelle)
Lucien Dupuy (University of Montpellier LUPM UMR5299)
Marc-André GAVEAU (LIDYL, CEA,CNRS, Université Paris-Saclay)
Zied GOUID (Universite Paris-Est Marne-La-Vallee, France)
Emanuele Marsili (Paris Sud/Univerisy of Siena)
Francesco Talotta (Universite’ Paris Sud)

Germany

Sebastian Erfort (University of Stuttgart)
Krishna Nandipati (Technical University of Munich)
Gabriel Rath (RWTH Aachen University)

The Netherlands

Juami van Gils (VU Amsterdam)

Norway

Jonathan Smith (Hylleraas Centre, University of Oslo)

Russian Federation

Nikolay Dozmorov (Novosibirsk State University)
Oleg Vasilyev (ISUCT)

Spain

Carlos Bouthelier (BIFI, Facultad de Ciencias de Universidad De Zaragoza)
Gideon Tolufashe (Singular Research Center in Biological and Molecular Chemistry (CiQUS) )

Tunisia

Rahma Dahmani (Faculty of Mathematical, Physical and Natural Sciences of Tunis)
Chaima gharbi (laboratoires de spectroscopie et dynamique moléculaire)
Khouloud Laamiri (Laboratoire de Spectroscopie Atomique, Moléculaire et Applications)
Marwa manachou (Faculté des Sciences de Tunis )
Neila Terzi (Faculté des Sciences de Tunis)

United Kingdom

Eleanor Burrow (University of York)
Natalie Gee Kwan Wong (University of York)

Monday May 20th 2019 – Day 1

Opening and welcome

  • 08:45 to 09:00 – Welcome and Introduction

Quantum simulation of anharmonic systems: Guntram Rauhut

  • 09:00 to 10:30 – Presentation
  • 10:30 to 11:00 – Coffee Break
  • 11:00 to 12:30 – Presentation
  • 12:30 to 14:00 – Lunch
  • 14:00 to 15:30 – Exercises
  • 15:30 to 16:00 – Coffee Break
  • 16:00 to 17:30 – Exercises

Tuesday May 21st 2019 – Day 2

Reactive and inelastic quantum dynamics: Gunnar Nyman, Thierry Stoecklin and Grégoire Guillon

  • 09:00 to 10:30 – Presentation
  • 10:30 to 11:00 – Coffee Break
  • 11:00 to 12:30 – Exercises
  • 12:30 to 14:00 – Lunch
  • 14:00 to 15:30 – Presentation
  • 15:30 to 16:00 – Coffee Break
  • 16:00 to 17:30 – Exercises

Wednesday May 22nd 2019 – Day 3

Path-integral methods for studying nuclear quantum effects in condensed phase: R. Vuilleumier

  • 09:00 to 10:30 – Presentation
  • 10:30 to 11:00 – Coffee Break
  • 11:00 to 12:30 – Presentation
  • 12:30 to 14:00 – Lunch
  • 14:00 to 15:30 – Presentation
  • 15:30 to 20:00 – Poster Session with cold buffet sandwiches

Thursday May 23rd 2019 – Day 4

Trajectory-based approaches to excited-state dynamics: B. Curchod and F. Agostini

  • 09:00 to 10:30 – Presentation
  • 10:30 to 11:00 – Coffee Break
  • 11:00 to 12:30 – Presentation
  • 12:30 to 13:45 – Lunch
  • 13:45 to 15:15 – Exercises
  • 15:15 to 15:30 – Coffee Break
  • 15:30 to 17:00 – Exercises

Friday May 24th 2019 – Day 5

Steered Molecular Dynamics on biomolecules: S. Abeln and H. Mouhib

  • 09:00 to 10:30 – Presentation
  • 10:30 to 11:00 – Coffee Break
  • 11:00 to 12:30 – Presentation
  • 12:30 to 14:00 – Lunch
  • 14:00 to 15:30 – Exercises
  • 15:30 to 16:00 – Coffee Break
  • 16:00 to 17:30 – Exercises
  • 17:30 to 18:00 – Closing Word