Dear Psi-k community,

We would like to draw attention to the CECAM flagship school:

"Long time multi-scale simulations of activated events: from theory to practice"

that will be held at SISSA in Trieste, Italy, June 24-28th 2024.

Website: https://www.cecam.org/workshop-details/long-time-multi-scale-simulations-of-activated-events-from-theory-to-practice-1317

In this advanced school, we will introduce the fundamentals of the theoretical background, and elucidate the working principles of the long time-scale simulations, focusing on kinetic Monte-Carlo (kMC) simulations. The school will consist of a series of theoretical lectures, and hands-on practices. Theoretical topics will cover the basics of Transition State Theory and beyond, and explorations of PES surfaces. The hands-on practical sessions will include extracting reaction pathways from PES in classical potentials or DFT, using approaches such as the ci-NEB, Dimer, ARTn; constructing kMC simulations at two important levels of approximation (on-lattice with kmos3 and off-lattice with EON and kART), and analysis to obtain relevant thermodynamic properties from outputs, such as diffusion coefficients. The atomic-scale data can be transformed into macroscopic transport coefficients, for which the analytical techniques, and the associated KineCluE software will be introduced.

Confirmed speakers include:
 - Normand Mousseau (Université de Montréal)
 - Graeme Henkelman (University of Texas at Austin)
 - Hannes Jónsson (University of Iceland)
 - Sebastian Matera (Freie Universität Berlin)
 - Thomas Schuler (CEA)
 - Anne Hemeryck (LAAS-CNRS) 

Organizers:
 - King Chun Lai (Fritz Haber Institute of the Max Planck Society)
 - Miha Gunde (Institute Rudjer Boskovic)
 - Layla Martin-Samos (CNR-IOM (Democritos) C/o SISSA)
 - Normand Mousseau (Université de Montréal)
 - Damien Connétable (CNRS)
 - Anne Hemeryck (LAAS-CNRS)
 - Nicolas Salles (CNR-IOM Democritos)
 - Matic Poberznik (Jozef Stefan Institute)

Contact email: [email protected]