From quantum to classical molecular dynamics
CECAM-FR-MOSER Maison de la Simulation Bâtiment 565 - Digiteo CEA Saclay 91191 Gif-sur-Yvette cedex
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.
- 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
Majdi Hochlaf (Universite Paris-Est Marne-La-Vallee) - Organiser
David Lauvergnat (Université Paris Saclay / CNRS) - Organiser
Halima Mouhib (University Gustave Eiffel) - Organiser