Structure, thermodynamics and relaxation of complex molecular systems : an energy landscape perspective
Lundi 29 octobre 2012 14:00
- Duree : 1 heure
Lieu : Bâtiment E, 140 Av. de la Physique (ex LSP), Salle 216
Orateur : Florent CALVO (LASIM, CNRS and University of Lyon)
The statistical properties of complex molecular systems are often addressed theoretically using direct numerical simulations, usually molecular dynamics or Monte Carlo. However, in condensed phases the properties are intimately connected to the underlying region of their so-called energy landscape, which consists of the set of locally stable states (minima) and saddles connecting them.
This talk will first review the main ideas behind the energy landscape
approach to complex systems, either in a passive way to interpret simulation results through the so-called inherent structures, or in a more active form as a predictive tool. After discussing some aspects regarding practical implementation, we will illustrate the potential offered by this framework, with a number of brief applications to
the structural relaxation of atomic and ionic clusters ;
the modeling of phase changes in the classical and quantum regimes ;
the optical and vibrational spectroscopies at finite temperature, and in response to a thermal excitation ;
cationic rare gas clusters, the interplay between electronic and vibrational delocalization, and the role of a fullerene dopant.
Contact : jocelyn.etienne@ujf-grenoble.fr
Discipline évènement : (Physique)
Nature évènement : (Séminaire)
Evènement répétitif : (Séminaire Mat. Molle/grise)
Site de l'évènement : Domaine Universitaire de St Martin d’Hères
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