MCM3: Multiscale Computational Methods in Materials Modelling Meeting

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MCM3: Multiscale Computational Methods in Materials Modelling Meeting

 18 - 20 Jun 2014
 ICMS, 15 South College Street Edinburgh

Scientific Organisers:

  • R. Harrison, Stony Brook

  • B. Leimkuhler, University of Edinburgh

  • P. Plechac, University of Delaware

  • S. Plimpton, Sandia National Laboratory

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.


  • George Karniadakis, Brown University - Dissipative Particle Dynamics and the Mori-Zwanzig formulation

  • Aleksandar Donev, Courant Institute of Mathematical Sciences - A Reversible Mesoscopic Model of Diffusion in Liquids: From Giant Fluctuations to Fick's Law

  • Eric Vanden-Eijnden, Courant Institute of Mathematical Sciences - Flows in Complex Networks: Theory, Algorithms and Application to Lennard-Jones Cluster Rearrangement

  • Vagelis Harmandaris, University of Crete - Hiearchical Multi-Scale Modeling of Hybrid Liquid/Solid Systems

  • Peter Coveney, University College London - Modelling Clay-Polymer Nanocomposites Using a Multiscale Approach

  • Anders Szepessy, KTH - Molecular Dynamics Convergence Rates

  • Peter Knowles, Cardiff  University - First Principles Computation of Strongly-Correlated Molecular Electronic Structure

  • Chris-Kriton Skylaris, University of Southampton - Linear-Scaling Density Functional Theory

  • Steve Plimpton, Sandia National Labs - Coarse-Graining for Modeling of Nanoparticles in Solution

  • Tony Lelièvre, École Nationale des Ponts et Chaussées - Parallel Computing Techniques to Sample Molecular Dynamics Trajectories

  • Claudio Zannoni, University of Bologna - Multiscale modelling and Simulations of Liquid Crystals

  • Mitchell Luskin, University of Minnesota - Hyper-QC: A Method to Coarse-Grain Space and Accelerate Time

  • Noam Bernstein, Naval Research Laboratory - Smooth Multidimensional Free Energy Surfaces from Gaussian Process Regression

  • Christoph Ortner, University of Warwick - Optimising Atomistic/Continuum Multiscale Methods

  • Gabor Csanyi, University of Cambridge - Generating Interatomic Potentials Using Machine Learning

  • Ben Leimkuhler, University of Edinburgh - Thermostats and integration Algorithms for Molecular and Coarse-Grained Dynamics in and Out of Equilibrium

  • Jonathan Weare, University of Chicago - An Improved Diffusion Monte Carlo and Other Ensemble Sampling Schemes

  • Markos Katsoulakis, University of Massachusetts - Parameter Sensitivity and Error Quantification Methods for High-Dimensional Stochastic Dynamics

  • Petr Plechac, University of Delaware - Information-Theoretic Tools for Coarse-Graining and Parametrization of Non-Equilibrium Systems


It was funded by the UK's Science and Innovation Centre for Numerical Algorithms and Intelligent Software, the Engineering and Physical Sciences Research Council and the Scottish Funding Council.


Noam, BernsteinNaval Research Laboratory
Henry, BoatengSTFC Daresbury Laboratory
Stephen, BondSandia National Laboratories
Lorenzo, BoninsegnaRice University
Giovanni Bruno, BrandaniUniversity of Edinburgh
Mike, CatesUniversity of Edinburgh
Peter, CoveneyUniversity College London
Gabor, CsanyiUniversity of Cambridge
Aleksandar, DonevCourant Institute of Mathematical Sciences
Lucia Raluca, DumitrescuEindhoven University of Technology
Tie Qiang, GangXiamen University
Emma, GerritseUniversity of Edinburgh
Gianpaolo, GobboSchool of Mathematics, University of Edinburgh
Konstantinos, GourgouliasUniversity of Massachusetts Amherst
Derek, GroenCCS, University College London
Vagelis, HarmandarisUniversity of Crete
Robert, HarrisonStony Brook University
Oliver, HenrichEdinburgh Parallel Computing Centre
Derek, HepburnInstitute for Condensed Matter and Complex Systems (ICMCS)
Samuel Alexander, JobbinsCardiff University
Evangelia , KalligiannakiUniversity of Crete
George, KarniadakisBrown University/Division of Applied Mathematics
Markos, KatsoulakisUniversity of Massachusetts, Amherst
James, KermodeUniversity of Warwick
Peter, KnowlesCardiff University
Shulai, LeiInstitut für Chemie und Biochemie
Benedict, LeimkuhlerU of Edinburgh
Tony, LelièvreÉcole Nationale des Ponts et Chaussées
Shujuan, LiFree University of Berlin / Department of Mathematics & Computer Science
Christian, LoachUniversity of Edinburgh
Mitchell, LuskinUniversity of Minnesota
Davide, MarenduzzoUniversity of Edinburgh
Charles, MatthewsUniversity of Edinburgh
Nicola, MolinariImperial College London
Boris, NectouxÉcole Nationale des Ponts et Chaussées
Christoph, OrtnerUniversity of Warwick
David, PackwoodUniversity of Warwick
Amar, PathakEindhoven University of Technology
Steve, PlimptonSandia National Labs
Srinivasa, RamisettiUniversity of Edinburgh
Matthias, SachsUniversity of Edinburgh
Mattias, SandbergKTH Royal Institute of Technology
Xiaocheng, ShangUniversity of Edinburgh
Chris-Kriton, SkylarisUniversity of Southampton
Oliver, StricksonUniversity of Cambridge
Anders, SzepessyDepartment of Mathematics
Pattanasak, TeeratchananUniversity of Edinburgh
Ignacio, TejadaUniversité Paris-Est, Laboratorie Navier
Zofia, TrstanovaINRIA Grenoble
ANASTASIOS, TSOURTISUniversity of Crete, Greece
Eric, Vanden-EijndenCourant Institute, New York University
Giulio, VandinUniversità degli Studi di Padova
Jonathan, WeareUniversity of Chicago
Claudio, ZannoniUniversity of Bologna
Jun, ZhangUniversity of Strathclyde