Workshop II: Scale-Bridging Materials Modeling at Extreme Computational Scales - IPAM

Workshop II: Scale-Bridging Materials Modeling at Extreme Computational Scales

Part of the Long Program New Mathematics for the Exascale: Applications to Materials Science
April 17 - 21, 2023

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, April 17, 2023

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
08:55-09:00
Welcome & Opening Remarks: Dean Miguel García-Garibay (Dean of Physical Sciences, UCLA) and Dima Shlyakhtenko (Director, IPAM)
SESSION CHAIR: Thomas Hudson (University of Warwick)
09:00-09:50
Gabor Csányi (University of Cambridge)
Machine learning potentials: from polynomials to message passing networks
10:00-10:15
Break
10:15-11:05
Genevieve Dusson (Université de Franche-Comté (Besançon))
Toward nonlinear reduced basis methods using optimal transport in electronic structure calculations
11:15-11:30
Break
11:30-12:20
Xiantao Li (Penn State University)
A stochastic algorithm for self-consistent field iterations in electron structure calculations.

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Mitchell Luskin (University of Minnesota)
Computing at the Moiré Scale
15:30-15:50
Break
15:50-16:40
Boris Kozinsky (Harvard University)
Symmetry and uncertainty-aware machine learning models of many-body atomic and electronic interactions
16:50-17:15
Lightning Poster Presentations
17:15-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, April 18, 2023

Morning Session

SESSION CHAIR: Anna Vainchtein (University of Pittsburgh)
09:00-09:50
Lev Truskinovsky (Laboratoire de Physique et Mécanique des Milieux Hétérogènes)
Mesoscopic tensorial model of crystal plasticity
10:00-10:15
Break
10:15-11:05
Shenglin Huang (University of Pennsylvania)
Data-Driven Model Discovery for Non-equilibrium Processes
11:15-11:30
Break
11:30-12:20
Florin Bobaru (University of Nebraska-Lincoln)
Peridynamic models of fracture and damage across scales: enabling large scale computations with fast convolution-based methods

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Yekaterina Epshteyn (University of Utah)
New perspectives on multiscale modeling and analysis of grain growth in polycrystalline materials
15:00-15:15
Break
15:15-16:05
Maria Emelianenko (George Mason University)
Integrating multiscale materials modeling with interpretable automation techniques
16:15-16:30
Break
16:30-17:20
Robert Lipton (Louisiana State University)
Fracture as an emergent phenomenon

Wednesday, April 19, 2023

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Irene Beyerlein (University of California, Santa Barbara (UCSB))
09:00-09:50
Christoph Ortner (University of British Columbia)
Atomic Cluster Expansion with and Without Atoms
10:00-10:15
Break
10:15-11:05
James Kermode (University of Warwick)
Multiscale and data-driven methods for the simulation of material failure
11:15-11:30
Break
11:30-12:20
Thomas Swinburne (University of Michigan and CNRS)
Learning uncertainty-aware models of defect kinetics at scale: discrete and continuous state spaces

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Alexander Stukowski (OVITO GmbH)
Scaling up Atomistic Simulations: Bridging the Gap to Higher-Scale Representations with Post-Processing Methods
15:30-15:50
Break
15:50-16:40
Liming Xiong (Iowa State University)
Bottom-up Prediction of the Microstructure Evolution in Plastically Deformed Heterogeneous Alloys: Theories, Simulations and Applications

Thursday, April 20, 2023

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Thomas Swinburne (Centre National de la Recherche Scientifique (CNRS))
09:00-09:50
Thomas Hudson (University of Warwick)
Atomistic and continuum approaches to nanoscale crystal plasticity
10:00-10:15
Break
10:15-11:05
Abigail Hunter (Los Alamos National Laboratory)
Mesoscale Investigation of Dislocation-Grain Boundary Interactions in Metals and Alloys
11:15-11:30
Break
11:30-12:20
Hélène Zapolsky (Université de Rouen (Haute-Normandie))
From mesoscopic to atomistic modelling of phase transformation at large time and length scales

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Jaime Marian (University of California, Los Angeles (UCLA))
Atomic-level fluctuations in crystal plasticity simulations: Coupling diffusive and mechanical scales”
15:30-15:50
Break
15:50-16:40
Marisol Koslowski (Purdue University)
Surrogate Hot-spot Models for High-fidelity Simulations of Shock to Detonation Transition

Friday, April 21, 2023

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: VIIRGINIE EHRLACHER (École Nationale des Ponts-et-Chaussées (ENPC))
09:00-09:50
Amit Acharya (Carnegie Mellon University)
Slow time-scale behavior of fast microscopic dynamics
10:00-10:15
Break
10:15-11:05
Frederic Legoll (Ecole Nationale Des Ponts et Chaussees (LAMI))
Parareal algorithms for molecular dynamics simulations
11:15-11:30
Break
11:30-12:20
Sambit Das (University of Michigan)
Ab-initio computation of core energetics of pyramidal dislocations in Mg and Mg-Y alloy using DFT-FE: implications towards ductility enhancement

Afternoon Session

12:30-14:30
Lunch (on your own)
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