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An introduction to molecular dynamics
Post-edited
Authors : ... (Author of the conference)
... (Publisher )
60H10 - Stochastic ordinary differential equations
65C30 - Stochastic differential and integral equations
82B31 - Stochastic methods
82B80 - Numerical methods in equilibrium statistical mechanics
82C31 - Stochastic methods in time-dependent statistical mechanics (Fokker-Planck, Langevin, etc.)
82C70 - Transport processes
... (Publisher )
Abstract :
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.
MSC Codes : 60H10 - Stochastic ordinary differential equations
65C30 - Stochastic differential and integral equations
82B31 - Stochastic methods
82B80 - Numerical methods in equilibrium statistical mechanics
82C31 - Stochastic methods in time-dependent statistical mechanics (Fokker-Planck, Langevin, etc.)
82C70 - Transport processes
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Information on the Video
Language : EnglishAvailable date : 27/11/14 Conference Date : 18/11/14 Subseries : Research talks arXiv category : Numerical Analysis ; Analysis of PDEs ; Probability Mathematical Area(s) : Numerical Analysis & Scientific Computing ; PDE ; Probability & Statistics Format : QuickTime (.mov) Video Time : 01:57:50 Targeted Audience : Researchers Download : https://videos.cirm-math.fr/2014-11-18_Stoltz.mp4 
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Information on the Event
Event Title : MoMaS Conference / Colloque MoMaSDates : 17/11/14 - 20/11/14 Event Year : 2014 Event URL : https://www.cirm-math.fr/Archives/?EX=in...
Citation Data
DOI : 10.24350/CIRM.V.18631103Cite this video as: (2014). An introduction to molecular dynamics. CIRM. Audiovisual resource. doi:10.24350/CIRM.V.18631103 URI : http://dx.doi.org/10.24350/CIRM.V.18631103 |
Bibliography
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