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How to compute transition times?
Multi angle
Authors : ... (Author of the conference)
... (Publisher )
60J22 - Computational methods in Markov chains
65C40 - Computational Markov chains (numerical analysis)
82C31 - Stochastic methods in time-dependent statistical mechanics (Fokker-Planck, Langevin, etc.)
... (Publisher )
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Abstract :
We illustrate how the Hill relation and the notion of quasi-stationary distribution can be used to analyse the error introduced by many algorithms that have been proposed in the literature, in particular in molecular dynamics, to compute mean reaction times between metastable states for Markov processes. We present in particular how this analysis gives rigorous foundations to methods using splitting algorithms to sample the reactive trajectories.
Keywords : Metastable dynamics; Hill relation; rare event
MSC Codes : Keywords : Metastable dynamics; Hill relation; rare event
60J22 - Computational methods in Markov chains
65C40 - Computational Markov chains (numerical analysis)
82C31 - Stochastic methods in time-dependent statistical mechanics (Fokker-Planck, Langevin, etc.)
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Information on the Video
Language : EnglishAvailable date : 16/08/2021 Conference Date : 28/07/2021 Subseries : Research talks arXiv category : Numerical Analysis ; Probability Mathematical Area(s) : Numerical Analysis & Scientific Computing ; Probability & Statistics Format : MP4 (.mp4) - HD Video Time : 00:56:07 Targeted Audience : Researchers Download : https://videos.cirm-math.fr/2021-07-28-Lelievre.mp4 
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Information on the Event
Event Title : CEMRACS 2021: Data Assimilation and Model Reduction in High Dimensional Problems / CEMRACS 2021: Assimilation de données et réduction de modèle pour des problêmes en grande dimensionDates : 19/07/2021 - 20/08/2021 Event Year : 2021 Event URL : https://conferences.cirm-math.fr/2412.html
Citation Data
DOI : 10.24350/CIRM.V.19788103Cite this video as: (2021). How to compute transition times?. CIRM. Audiovisual resource. doi:10.24350/CIRM.V.19788103 URI : http://dx.doi.org/10.24350/CIRM.V.19788103 |
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Bibliography
- CÉROU, Frédéric, GUYADER, Arnaud, LELIEVRE, Tony, et al. A multiple replica approach to simulate reactive trajectories. The Journal of chemical physics, 2011, vol. 134, no 5, p. 054108. - https://doi.org/10.1063/1.3518708
- BRÉHIER, Charles-Edouard, GAZEAU, Maxime, GOUDENÈGE, Ludovic, et al. Unbiasedness of some generalized adaptive multilevel splitting algorithms. The Annals of Applied Probability, 2016, vol. 26, no 6, p. 3559-3601. - http://dx.doi.org/10.1214/16-AAP1185
- TEO, Ivan, MAYNE, Christopher G., SCHULTEN, Klaus, et al. Adaptive multilevel splitting method for molecular dynamics calculation of benzamidine-trypsin dissociation time. Journal of chemical theory and computation, 2016, vol. 12, no 6, p. 2983-2989. - https://doi.org/10.1021/acs.jctc.6b00277
- BAUDEL, Manon, GUYADER, Arnaud, et LELIÈVRE, Tony. On the Hill relation and the mean reaction time for metastable processes. arXiv preprint arXiv:2008.09790, 2020. - https://arxiv.org/abs/2008.09790
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