Description

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Computational Materials Science is a well-established branch of the engineering sciences that lies at the intersection of many disciplines: mechanics, computational techniques, numerical analysis, mathematical theory. It describes how materials deform, are damaged, age. These phenomena can be studied at various scales, from microscopic scales described using the framework of quantum mechanics, to macroscopic scales modeled with continuum mechanics, via intermediate mesoscopic scales where atomistic and molecular dynamics techniques are key. This workshop aims to bring together leading experts from all these disciplines, in order to identify the challenging practical questions, of major relevance, where mathematics can play a significant role in the future.

Organizers

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Q D
Qiang Du Applied Physics and Applied Mathematics
Columbia University
I F
Irene Fonseca Mathematics
Carnegie Mellon University
R J
Richard James Aerospace Engineering
University of Minnesota
C L B
Claude Le Bris CERMICS
Ecole Nationale des Ponts et Chaussees Paris
J L
Jianfeng Lu Mathematics
Duke University
D P
Danny Perez Los Alamos National Lab

Speakers

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G A
Gregoire Allaire Ecole Polytechnique
K B
Kaushik Bhattacharya Caltech
L C
Ludovic Chamoin ENS Paris-Saclay
S E
Selim Esedoglu University of Michigan
M F
Manuel Friedrich Universität Münster
V G
Vikram Gavini University of Michigan
M H
Miranda Holmes-Cerfon New York University
T L
Tony Lelièvre Ecole des Ponts ParisTech
L L
Lin Lin University of California, Berkeley
C L
Chun Liu Illinois Institute of Technology
M L
Mitchell Luskin University of Minnesota
N M
Noa Marom Carnegie Mellon University
m G M
maria Giovanna Mora Università degli Studi di Pavia
C M
Cyrill Muratov New Jersey Institute of Technology
F O
Felix Otto Max Planck Institute, Leipzig
C O
Christoph Ortner University of Warwick
S S
Sylvia Serfaty new York University
X T
Xiaochuan Tian University of California, San Diego
P V
Peter Voorhees Northwestern University
M W
Michael Weinstein Columbia University
B Z
Barbara Zwicknagl Technische Universität Berlin

Schedule

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Monday, February 15, 2021
9:00-10:00 CST
Bias in the Representative Volume Element method: periodize the ensemble instead of its realizations

Speaker: Felix Otto (Max Planck Institute, Leipzig)

10:15-11:15 CST
Interatomic Potentials from First Principles

Speaker: Christoph Ortner (University of British Columbia)

12:45-13:45 CST
Applications of Machine Learning in Materials Simulations

Speaker: Noa Marom (Carnegie-Mellon University)

14:00-15:00 CST
Multi-scale modeling of materials revisited: Accelerated computing and machine learning

Speaker: Kaushik Bhattacharya (Caltech)

Tuesday, February 16, 2021
9:00-10:00 CST
Optimal design of lattice materials

Speaker: Gregoire Allaire (Ecole Polytechnique)

10:15-11:15 CST
On variational models for the geometry of martensite needles

Speaker: Barbara Zwicknagl (Humboldt-Universitat zu Berlin)

12:45-13:45 CST
Large-scale electronic structure calculations

Speaker: Vikram Gavini (University of Michigan)

14:00-15:00 CST
Numerical methods for nonlocal models: asymptotically compatible schemes and multiscale modeling

Speaker: Xiaochaun Tian (University of California, San Diego)

Wednesday, February 17, 2021
9:00-10:00 CST
From Langevin dynamics to kinetic Monte Carlo: mathematical foundations of accelerated dynamics algorithms

Speaker: Tony Lelievre (Ecole des Ponts ParisTech)

10:15-11:15 CST
Equilibrium measures for nonlocal interaction energies: The role of anisotropy

Speaker: Maria Giovanna Mora (Universita di Pavia)

12:45-13:45 CST
Variational extrapolation of numerical schemes for gradient flows

Speaker: Selim Esedoglu (University of Michigan)

14:00-15:00 CST
Quantum computation of Green’s functions

Speaker: Lin Lin (University of California, Berkeley)

Thursday, February 18, 2021
9:00-10:00 CST
Mathematical Models for Moiré Physics

Speaker: Mitchell Luskin (University of Minnesota)

10:15-11:15 CST
Continuum and discrete models of waves in 2D materials

Speaker: Michael Weinstein (Columbia University)

12:45-13:45 CST
Grain Growth in Polycrystals

Speaker: Peter Voorhees (Northwestern University)

14:00-15:00 CST
Numerically simulating sticky particles

Speaker: Miranda Holmes-Cerfon (New York University)

Friday, February 19, 2021
9:00-10:00 CST
Real-time Bayesian data assimilation with data-based model enrichment for the monitoring of damage in materials and structures

Speaker: Ludovic Chamoin (ENS Paris-Sclay)

10:15-11:15 CST
Emergence of rigid polycrystals from atomistic systems

Speaker: Manuel Friedrich (University of Muenster (WWU Muenster))

12:45-13:45 CST
Magnetic skyrmions in the conformal limit

Speaker: Cyrill Muratov (New Jersey Institute of Technology)

14:00-15:00 CST
Energetic variational approaches (EnVarA) for Active Materials and Reactive Fluids

Speaker: Chun Liu (Illinois Institute of Technology)

15:00-16:00 CST
Vortex lines interactions in the 3D Ginzburg-Landau model of superconductivity

Speaker: Sylvia Serfaty (New York University)


Videos

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Bias in the Representative Volume Element method: periodize the ensemble instead of its realizations

Felix Otto
February 15, 2021

Interatomic Potentials from First Principles

Christoph Ortner
February 15, 2021

Multi-scale modeling of materials revisited: Accelerated computing and machine learning

Kaushik Bhattacharya
February 15, 2021

Optimal design of lattice materials

Gregoire Allaire
February 16, 2021

Large-scale electronic structure calculations

Vikram Gavini
February 16, 2021

Numerical methods for nonlocal models: asymptotically compatible schemes and multiscale modeling

Xiaochaun Tian
February 16, 2021

From Langevin dynamics to kinetic Monte Carlo: mathematical foundations of accelerated dynamics algorithms

Tony Lelievre
February 17, 2021

Equilibrium measures for nonlocal interaction energies: The role of anisotropy

Maria Giovanna Mora
February 17, 2021

Variational extrapolation of numerical schemes for gradient flows

Selim Esedoglu
February 17, 2021

Quantum computation of Green’s functions

Lin Lin
February 17, 2021

Mathematical Models for Moiré Physics

Mitchell Luskin
February 18, 2021

Continuum and discrete models of waves in 2D materials

Michael Weinstein
February 18, 2021

Numerically simulating sticky particles

Miranda Holmes-Cerfon
February 18, 2021

Real-time Bayesian data assimilation with data-based model enrichment for the monitoring of damage in materials and structures

Ludovic Chamoin
February 19, 2021

Emergence of rigid polycrystals from atomistic systems

Manuel Friedrich
February 19, 2021

Magnetic skyrmions in the conformal limit

Cyrill Muratov
February 19, 2021

Energetic variational approaches (EnVarA) for Active Materials and Reactive Fluids

Chun Liu
February 19, 2021

Vortex lines interactions in the 3D Ginzburg-Landau model of superconductivity

Sylvia Serfaty
February 19, 2021