Author: insilicophotochem

From February 26 to March 2, Basile co-organized a CECAM School entitled “Nonadiabatic Molecular Dynamics in Three Different Flavors” with Todd Martínez (Stanford University), Graham Worth (University College London), and Ivano Tavernelli (IBM Zürich). The School took place at the CECAM Headquarter in Lausanne (Switzerland).

https://www.cecam.org/workshop-1396.html

The central idea of this School was to introduce the 40 participants to general concepts of computational photochemistry as well as three distinct methods for nonadiabatic molecular dynamics: Multiconfiguration Time-Dependent Hartree (MCTDH), Ab Initio Multiple Spawning (AIMS), and Trajectory Surface Hopping (TSH). The morning was dedicated to lectures for each method, and exercises on the computer were organized each afternoon. The main goal of these exercises was for the participants to play with each technique and to be able to use them, maybe, in their own research.

What happens to a molecule after it absorbs light? Have a look at our review freshly published in Chemical Reviews to discover different theoretical approaches that aim to answer this question. We focus our attention on nonadiabatic frameworks that can be derived from the time-dependent molecular Schrödinger equation and employ traveling Gaussian functions to describe nuclear wavefunctions. We discuss in details the different approximations used to produce methods that are compatible with an on-the-fly propagation of the Schrödinger equation for molecules in their full configuration space, such as Ab Initio Multiple Spawning (AIMS), MultiConfigurational Ehrenfest (MCE), or variational Multi-Configurational Gaussian (vMCG).

Ab Initio Nonadiabatic Quantum Molecular Dynamics, by Basile F. E. Curchod and Todd J. Martínez, Chemical Reviews (2018). DOI: 10.1021/acs.chemrev.7b00423

(No, this wasn’t a competition on the maximum number of adjectives one can we used to qualify “dynamics”.)

Basile gave an invited talk during the Kick Off meeting of the CHAMPS (Chemistry and Mathematics in Phase Space) programme in Bristol. You can learn more about this 6 year EPSRC-sponsored Programme Grant here.

(Picture from https://champsproject.com)

Basile organized with Petr Slavíček, Eva Muchova, and Jean-Hugues Fillion, a workshop entitled “Formation and destruction of molecules by UV and X-ray radiation”, in the context of the COST Action “Our Astro-Chemical History“. This workshop took place at the University of Bristol and triggered very stimulating discussions between theoretical and experimental chemists on the effect of UV and X-ray radiations on molecules in interstellar space.

Picture from http://cost.obs.ujf-grenoble.fr/outreach