Predictive Multiscale Materials Modelling

Timetable

Tuesday 1st December 2015
08:30 to 09:00	Registration, Tea and Coffee	Room 1
09:00 to 09:15	Jane Leeks Newton Gateway to Mathematics ; John Toland University of Bath ; Nicholas Zabaras Cornell University ; Nigel Stocks University of Warwick Welcome and Introduction	Room 1
09:15 to 09:30	Andreas Kontogeorgos EPSRC - Engineering and Physical Sciences Research Council EPSRC: Funding Opportunities and Challenges	Room 1
09:30 to 10:30	Tom Minka Microsoft (UK) Plenary Lecture 1 - An Introduction to Expectation Propagation	Room 1
10:30 to 11:00	Benedict Joseph Leimkuhler University of Edinburgh Adaptive Langevin Algorithms for Canonical Sampling with Noisy Forces in Scale-bridging Molecular Dynamics	Room 1
11:00 to 11:15	Tea and Coffee	Room 1
11:15 to 12:15	Mark Tuckerman Courant Institute of Mathematical Sciences Keynote Lecture 1 - Enhanced Free Energy Based Structure Prediction in Materials Science	Room 1
12:15 to 12:45	Baron Peters University of California, Santa Barbara Rare Events Methods, Reaction Coordinates and Useful Rate Theories	Room 1
12:45 to 13:15	Lori Graham-Brady Johns Hopkins University Stochastic Simulation as a Basis for Optimizing Microstructural Characterization Protocols	Room 1
13:15 to 14:00	Lunch and Posters	Room 1
14:00 to 15:00	Roger Ghanem University of Southern California Keynote Lecture 2 - Building Probabilistic Models, One Constraint at a Time	Room 1
15:00 to 15:30	Phaedon-Stelios Koutsourelakis Technische Universität München Predictive Coarse-Graining	Room 1
15:45 to 16:45	Anders Szepessy KTH NADA Keynote Lecture 3 - Canonical Quantum Observables Approximated by Molecular Dynamics for Matrix Valued Potentials	Room 1
16:45 to 17:30	Daan Frenkel University of Cambridge ; Dion Vlachos University of Delaware ; Vlad Sokhan National Physical Laboratory Open Panel Discussion: Predictive Materials Modelling in the Energy Sector	Room 1
17:30 to 18:30	Poster Exhibition	Room 1
17:30 to 17:35	Manuel Aldegunde University of Warwick Surrogate Models in Electronic Structure Calculation: Uncertainty Quantification and Propagation	Room 1
17:35 to 17:40	Bjoern Menze Technische Universität München Image-Based Modeling of Tumor Growth in Pateints with Glioma	Room 1
17:40 to 17:45	Markus Schöberl Technische Universität München A Bayesian Approach to Coarse-Graining	Room 1
17:45 to 17:50	Xiaocheng Shang University of Edinburgh Covariance-Controlled Adaptive Langevin Thermostat for Large-Scale Bayesian Sampling	Room 1
17:50 to 17:55	Matteo Icardi University of Warwick Flow Simulations in Random Microstructures: A Multilevel Monte Carlo Approach	Room 1
17:55 to 18:00	James Kermode University of Warwick Predictive Modelling of Materials Failure Processes	Room 1
18:00 to 18:05	Bruno Lebon University of Greenwich Numerical Modelling of the Ultrasonic Treatment of Liquid Aluminium	Room 1
18:05 to 18:10	Geoffrey Cox Atomic Weapons Establishment Using Particle Swarm Optimisation to Generate a Multiphase Equation of State for Tantalum with and without an Estimate of Strength Effects	Room 1
18:10 to 18:15	Peter Brommer University of Warwick Uncertainty Quantification Strategies in Classical Effective Potentials Simulations	Room 1
18:15 to 18:20	Anton Manoylov University of Greenwich Multi-scale Modelling of Nano-Particle Clusters in Aluminium Melt subjected to the External Fields	Room 1
18:20 to 18:25	Lukasz Figiel University of Warwick Molecular Modelling of the Interfacial Behaviour in Polymer-Graphene Nanocomposites	Room 1
18:25 to 18:30	Flaviu Cipcigan University of Edinburgh Electronically Coarse-Gained Methods for Accurate and Efficient Molecular Modelling	Room 1
18:30 to 18:35	Vlad Sokhan National Physical Laboratory Multiscale modelling at NPL	Room 1
18:35 to 18:40	Konstantinos Gourgoulias University of Massachusetts Information metrics for Splitting Schemes for Parallel Kinetic Monte Carlo	Room 1
18:40 to 18:45	Tristan Bereau Max-Planck-Institut für Polymerforschung Coarse-gained Models Augmented by Data	Room 1
18:45 to 18:50	Mats Sandberg KTH - Royal Institute of Technology Ehrenfest and Car-Parrinello Molecular Dynamics with Adaptive Mass	Room 1
18:55 to 19:00	Judith Rommel University of Cambridge Density Embedding Methods: Quality Control and Efficiency for Large Metal Clusters	Room 1

Wednesday 2nd December 2015
09:00 to 10:00	Salvatore Torquato Princeton University Plenary Lecture 2 - Disordered Hyperuniform Point Patterns in Physics, Mathematics and Biology	Room 1
10:00 to 10:30	Karel Matouš University of Notre Dame Virtual Materials Testing	Room 1
10:30 to 11:00	Tea and Coffee	Room 1
11:00 to 12:00	Stéphane Mallat CNRS - Ecole Normale Superieure Paris Keynote Lecture 4 - Wavelet Scattering Regression of Quantum Chemical Energies	Room 1
12:00 to 13:00	M Scott Shell University of California, Santa Barbara Coarse-Graining with the Relative Entropy: Recent Theory and Algorithms	Room 1
13:00 to 13:45	Lunch and Posters	Room 1
13:45 to 14:45	Petros Koumoutsakos ETH Zürich Keynote Lecture 5 - Joys and Trials in Multiscale Simulations using Particles	Room 1
14:45 to 15:15	Robert Lipton Louisiana State University Propagation of Complex Fracture	Room 1
15:15 to 15:30	Tea and Coffee	Room 1
15:30 to 16:30	David McDowell Georgia Institute of Technology Keynote Lecture 6 - Predictive Multiscale Modeling for Decision Support in Design of Hierarchical Alloy Systems	Room 1
16:30 to 17:30	David McDowell Georgia Institute of Technology ; Linden Harris Airbus Defence and Space UK ; Robert Lipton Louisiana State University Open Panel Discussion: Predictive Materials Modelling in the Aerospace and High Value Manufacturing Sectors	Room 1

Thursday 3rd December 2015
09:00 to 10:00	Kurt Kremer Max-Planck-Institut für Polymerforschung Plenary Lecture 3 - Multiscale Simulations for Soft Matter: Applications and New Developements	Room 1
10:00 to 10:30	Tony Lelievre ENPC - École des Ponts ParisTech The Parallel replica Algorithm: Mathematical Foundations and Recent Developements	Room 1
10:30 to 11:00	Tea and Coffee	Room 1
11:00 to 12:00	Roderick Melnik Keynote Lecture 7 - Modern Challenges in Coupled Quantum-Continuum Modeling and Control of Closed and Dissipative Systems	Room 1
12:00 to 12:30	Petr Plechac University of Warwick Path-space Information Metrics and Variational Inference for Non-equilibrium Coarse-Grained Systems	Room 1
12:30 to 13:00	Markos Katsoulakis University of Massachusetts UQ Information Inequalities, Variational Inference and Accelerated Sensitivity Screening	Room 1
13:45 to 14:45	Chris Pickard University of Cambridge Keynote Lecture 8 - Materials Structure Prediction from First Principles	Room 1
14:45 to 15:15	Michele Ceriotti EPFL - Ecole Polytechnique Fédérale de Lausanne From Atomic Environments to Meso-Scale Structures. Mapping Complexity in Materials	Room 1
15:15 to 15:30	Tea and Coffee	Room 1
15:30 to 16:30	Dion Vlachos University of Delaware Keynote Lecture 9 - How Predictive Are Multiscale Materials' Simulations?	Room 1
16:30 to 17:30	Open Panel Discussion: predictive Materials Design and Discovery	Room 1

Friday 4th December 2015
09:00 to 10:00	Alex Zunger University of Colorado Plenary Lecture 4 - The Inverse Problem in Materials Theory: Find the System that has a Given Target Property	Room 1
10:00 to 10:30	Nicholas Zabaras Cornell University Bayesian Uncertainty Quantification in Alloy Modelling and Design	Room 1
10:30 to 11:00	Tea and Coffee	Room 1
11:00 to 12:00	Manfred Opper Technische Universität Berlin Keynote Lecture 10 - Mean Field Methods for Stochastic Dynamics	Room 1
12:00 to 12:30	Qiang Du Pennsylvania State University Nonlocal Models as Effective Bridges in Multiscale Modelling	Room 1
12:30 to 13:00	Carsten Hartmann Freie Universität Berlin Probing the Properties of Soft Matter by Optimally designed Nonequilibrium Experiements	Room 1
13:45 to 14:45	Stefano Curtarolo Duke University Keynote Lecture 11 - Entropy Descriptors and Entropy Stabilized Oxides	Room 1
14:45 to 15:15	Gábor Csányi University of Cambridge Modelling Quantum Mechanics with Machine Learning: Interatomic Potenials with Error Bars	Room 1
15:15 to 15:30	Tea and Coffee	Room 1
15:30 to 16:30	Daan Frenkel University of Cambridge Keynote Lecture 12 - Numerical Design of Pathways for Addressable Self-Assembly	Room 1
16:30 to 17:00	Ioannis Kevrekidis Princeton University Data, Manifold Learning, and the Modelling of Complex/Multiscale Systems	Room 1

Speakers

Qiang Du
Markos Katsoulakis University of Massachusetts
Tony Lelievre
Roderick Melnik
Petr Plechac University of Warwick
Manfred Opper Technische Universität Berlin
Mats Sandberg KTH - Royal Institute of Technology
Nicholas Zabaras Cornell University
John Toland Aalborg Universitet
Benedict Joseph Leimkuhler University of Edinburgh
Daan Frenkel University of Cambridge
Ioannis Kevrekidis Princeton University
Anders Szepessy KTH NADA

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Predictive Multiscale Materials Modelling

Timetable

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