Computational Methods for Statistical Mechanics - At the Interface Between Mathematical Statistics and Molecular Simulation

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Computational Methods for Statistical Mechanics - At the Interface Between Mathematical Statistics and Molecular Simulation

 02 - 06 Jun 2014

ICMS, 15 South College Street Edinburgh

  • Carsten Hartmann, Freie Universität Berlin
  • Grigorios Pavliotis, Imperial College London
  • Gabriel Stoltz, École des Ponts ParisTech

About:

By bringing together researchers in computational statistical mechanics and molecular dynamics this workshop fostered closer contact and facilitated the exchange of ideas and expertise. The programme explored recent examples of cross-fertilisation between molecular dynamics and statistics through a series of lectures which laid the basics of each field.

Speakers:

  • Michael Allen, University of Warwick - Molecular Simulation and Statistical Mechanics from a Practical Viewpoint

  • Omiros Papaspiliopoulos, Universitat Pompeu Fabra - The Gibbs Sampler: Geometry and Algorithms

  • Ben Leimkuhler, University of Edinburgh - Weak Convergence of Numerical Methods for Stochastic Gradient Systems in the T->Infinity Limit

  • Christophe Andrieu, University of Bristol - Exact Approximate Monte Carlo

  • Tony Lelièvre, École Nationale des Ponts et Chaussées - Numerical Methods in Molecular Dynamics

  • Maria Cameron, University of Maryland - Analysis Tools for Networks Representing Energy Landscapes

  • Pierre Jacob, University of Oxford - On Non-Negative Unbiased Estimators

  • Francis Pinski, University of Cincinnati - Theory of Fluctuations in a Thermodynamic System and the Limitations of the Onsager-Machlup Functional

  • Rosalind Allen, University of Edinburgh - Trajectory Reweighting: Smart Sampling in Non-Equilibrium Simulations

  • Jonathan Weare, University of Chicago - Stratification of Markov Processes for Rare Event Simulation

  • Gabriel Stoltz, École des Ponts & Inria Rocquencourt - Computer Simulations: the Third Way of Doing Science 

  • Arnaud Guyader, Université de Rennes - Rare Event Simulation for Molecular Dynamics 

  • Michela Ottobre, Imperial College London - Diffusion Limit for Random Walk Metropolis Algorithm Started Out of Stationarity

  • Christophe Chipot, Université de Lorraine/CNRS - Efficient Determination of Protein-Ligand Standard Binding Free Energies and Permeabilities with a Computational Microcalorimeter

  • Jérôme Hénin, Laboratoire de Biochimie Théorique - Ergodic Sampling in Biomolecular Simulations Using Adaptive Collective Variable Biases

  • Antonietta Mira, Università della Svizzeria Italiana - Variance Reduction Strategies for MCMC Simulation

  • Hilbert Kappen, Radboud University - Optimal Sampling for Optimal Control

  • Johannes Zimmer, University of Bath - Entropic Flows and Their Stochastic Corrections for Particle Models

  • Christian Robert, Université Paris-Dauphine & University of Warwick - Selection of Summary Statistics for ABC

  • Hugo Touchette, University of Stellenbosch - Nonequilibrium Markov Processes Conditioned on Large Deviations

  • Benjamin Jourdain, École des Ponts - Optimal Scaling of the Transient Phase of Metropolis Hastings Algorithms

  • Alexandros Beskos, University College London - Sequential Monte Carlo Methods for Applications in High Dimensions

Sponsors and Funders:

Financial support for this workshop has been provided by The Centre for Numerical Algorithms and Intelligent Software (NAIS).