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R. Harrison, Stony Brook
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B. Leimkuhler, University of Edinburgh
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P. Plechac, University of Delaware
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S. Plimpton, Sandia National Laboratory
About:
Furthermore, organisational support was provided by the School of Mathematics, the Edinburgh Parallel Computing Centre and the International Centre for the Mathematical Sciences.
While the scope of the workshop was very broad spanning quantum, classical and mesoscale techniques the emphasis was on mathematical approaches, stochastic numerical algorithms and parallel computing issues. The goal was to seek points in common among scale-bridging techniques in different modelling regimes. The experience of the participants was also broad, with chemists, engineers, physicists and mathematicians all presenting talks on theoretical and applied topics.
Speakers:
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George Karniadakis, Brown University - Dissipative Particle Dynamics and the Mori-Zwanzig formulation
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Aleksandar Donev, Courant Institute of Mathematical Sciences - A Reversible Mesoscopic Model of Diffusion in Liquids: From Giant Fluctuations to Fick's Law
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Eric Vanden-Eijnden, Courant Institute of Mathematical Sciences - Flows in Complex Networks: Theory, Algorithms and Application to Lennard-Jones Cluster Rearrangement
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Vagelis Harmandaris, University of Crete - Hiearchical Multi-Scale Modeling of Hybrid Liquid/Solid Systems
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Peter Coveney, University College London - Modelling Clay-Polymer Nanocomposites Using a Multiscale Approach
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Anders Szepessy, KTH - Molecular Dynamics Convergence Rates
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Peter Knowles, Cardiff University - First Principles Computation of Strongly-Correlated Molecular Electronic Structure
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Chris-Kriton Skylaris, University of Southampton - Linear-Scaling Density Functional Theory
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Steve Plimpton, Sandia National Labs - Coarse-Graining for Modeling of Nanoparticles in Solution
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Tony Lelièvre, École Nationale des Ponts et Chaussées - Parallel Computing Techniques to Sample Molecular Dynamics Trajectories
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Claudio Zannoni, University of Bologna - Multiscale modelling and Simulations of Liquid Crystals
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Mitchell Luskin, University of Minnesota - Hyper-QC: A Method to Coarse-Grain Space and Accelerate Time
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Noam Bernstein, Naval Research Laboratory - Smooth Multidimensional Free Energy Surfaces from Gaussian Process Regression
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Christoph Ortner, University of Warwick - Optimising Atomistic/Continuum Multiscale Methods
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Gabor Csanyi, University of Cambridge - Generating Interatomic Potentials Using Machine Learning
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Ben Leimkuhler, University of Edinburgh - Thermostats and integration Algorithms for Molecular and Coarse-Grained Dynamics in and Out of Equilibrium
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Jonathan Weare, University of Chicago - An Improved Diffusion Monte Carlo and Other Ensemble Sampling Schemes
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Markos Katsoulakis, University of Massachusetts - Parameter Sensitivity and Error Quantification Methods for High-Dimensional Stochastic Dynamics
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Petr Plechac, University of Delaware - Information-Theoretic Tools for Coarse-Graining and Parametrization of Non-Equilibrium Systems