Workshop I: Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing - IPAM

Workshop I: Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing

Part of the Long Program New Mathematics for the Exascale: Applications to Materials Science
March 27 - 31, 2023

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, March 27, 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)
09:00-09:00
Session Chair: Virginie Ehrlacher ( École Nationale des Ponts-et-Chaussées)
09:00-09:50
Lin Lin (California Institute of Technology)
Interacting models for twisted bilayer graphene: a quantum chemistry approach
10:00-10:15
Break
10:15-11:05
Heather Kulik (Massachusetts Institute of Technology)
Exploring multi-million compound spaces with chemical accuracy using machine learning
11:15-11:30
Break
11:30-12:20
Aidan Thompson (Sandia National Laboratories)
The LAMMPS particle simulation package: Bringing together innovative physics models, machine-learning interatomic potentials, and extreme-scale computing resources

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-14:30
Session Chair: Vikram Gavini ( University of Michigan)
14:30-15:20
Aiichiro Nakano (University of Southern California (USC))
Quantum Materials Dynamics at the Nexus of Exascale Computing, Artificial Intelligence, and Quantum Computing
15:30-15:50
Break
15:50-16:40
Anders Nikklasson (Los Alamos National Laboratory)
Quantum-Mechanical Molecular Dynamics for Distributed Computing and AI-hardware
16:50-17:15
Lightning Poster Presentation
17:15-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, March 28, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
Session Chair: Lin Lin (UC Berkeley)
09:00-09:50
Ramil Mouad (Seoul National University)
Parallel Replica algorithm for Langevin dynamics and Adaptative Metadynamics
10:00-10:15
Break
10:15-11:05
Danny Perez (Los Alamos National Laboratory)
Scalable approaches to long-time atomistic dynamics: a journey to the exascale
11:15-11:30
Break
11:30-12:20
Manuel Athenes (Commissariat à l'Énergie Atomique (CEA) - Centre d'Études Nucléaires de Saclay (CENS))
Conditioning schemes for accurately estimating thermodynamic and transport properties of metallic alloys: application to thermo-elasticity and elasto-diffusion.

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-14:30
Session Chair: Richard Hennig ( University of Florida)
14:30-15:20
Virginie Ehrlacher (École des Ponts ParisTech)
Sparse approximation of the Lieb functional in DFT with moment constraints (joint work with Luca Nenna)
15:30-15:50
Break
15:50-16:40
Jaafar El-Awady (Johns Hopkins University)
Modeling the evolution of representative dislocation structures under high thermo-mechanical conditions during Additive Manufacturing of Alloys

Wednesday, March 29, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
Session Chair: Laura Grigori ( Sorbonne Université)
09:00-09:50
David Bowler (University College London)
Large-scale and linear scaling DFT: why we need it, and how we do it
10:00-10:15
Break
10:15-11:05
Vikram Gavini (University of Michigan)
Fast, Accurate and Large-scale Ab-initio Calculations for Materials Modeling
11:15-11:30
Break
11:30-12:20
Volker Blum (Duke University)
Large-scale electronic structure theory in FHI-aims and ELSI

Afternoon Session

12:30-12:40
Group Photo
12:40-14:30
Lunch (on your own)
14:30-14:30
Session Chair: Eric Cances ( École Nationale des Ponts-et-Chaussées (ENPC))
14:30-15:20
Reinhold Schneider (Technische Universität Berlin)
A Multi-Reference Coupled Cluster Method for the Computation of Excited States and Tensor Networks (QC-DMRG)
15:30-15:50
Break
15:50-16:40
Paul Kent (Oak Ridge National Laboratory)
Extending the reach and accuracy of Quantum Monte Carlo in materials

Thursday, March 30, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
Session Chair: Aidan Thompson ( Sandia National Laboratories)
09:00-09:50
Laura Grigori (Sorbonne Université)
Recent progress in using randomization for solving linear algebra problems
10:00-10:15
Break
10:15-11:05
Eric Cances (École Nationale des Ponts-et-Chaussées (ENPC))
Error estimators for Density-Functional Theory
11:15-11:30
Break
11:30-12:20
Steve Fitzgerald (University of Leeds)
Path integral formulation of stochastic processes: non-equilibrium reaction pathways, hyperdynamics, and enhanced sampling

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-14:30
Session Chair: Graeme Henkelman ( University of Texas at Austin)
14:30-15:20
Daniel Schwen (Idaho National Laboratory)
Parallel sampling for computing rare event probabilities, inverse Bayesian inference and, uncertainty quantification with MOOSE
15:30-15:50
Break
15:50-16:40
Panel Discussion

Friday, March 31, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
Session Chair: Danny Perez ( Los Alamos National Laboratory)
09:00-09:50
Vasily V. Bulatov (Lawrence Livermore National Lab)
A growing challenge: what are we going to do with data generated in exascale simulations?
10:00-10:15
Break
10:15-10:45
Soumendu Bagchi (Oak Ridge National Laboratory)
Strong Entropic Contributions to Thermally activated Kinetics: A Case-study in Dislocation Nucleation
10:45-11:05
Maciej Buze (University of Birmingham)
Exploring atomistic energy landscapes via bifurcation theory, numerical continuation and deflation techniques
11:15-11:30
Break
11:30-12:20
Ivan Oleynik (University of South Florida)
Materials at Extremes: Discovery Science with Exascale Computers and Experiment
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