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Chapitres

An introduction to molecular dynamics

De Gabriel Stoltz

Apparaît dans la collection : MoMaS Conference / Colloque MoMaS

The aim of this two-hour lecture is to present the mathematical underpinnings of some common numerical approaches to compute average properties as predicted by statistical physics. The first part provides an overview of the most important concepts of statistical physics (in particular thermodynamic ensembles). The aim of the second part is to provide an introduction to the practical computation of averages with respect to the Boltzmann-Gibbs measure using appropriate stochastic dynamics of Langevin type. Rigorous ergodicity results as well as elements on the estimation of numerical errors are provided. The last part is devoted to the computation of transport coefficients such as the mobility or autodiffusion in fluids, relying either on integrated equilibrium correlations à la Green-Kubo, or on the linear response of nonequilibrium dynamics in their steady-states.

Informations sur la vidéo

Date de captation 18/11/2014
Date de publication 27/11/2014
Institut CIRM
Licence CC BY NC ND
Langue Anglais
Audience Chercheurs
Réalisateur(s) Guillaume Hennenfent
Format MP4

Données de citation

DOI 10.24350/CIRM.V.18631103
Citer cette vidéo Stoltz, Gabriel (18/11/2014). An introduction to molecular dynamics. CIRM. Audiovisual resource. DOI: 10.24350/CIRM.V.18631103
URL https://dx.doi.org/10.24350/CIRM.V.18631103

Domaine(s)

Bibliographie

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