Workshop III: Collective Variables in Quantum Mechanics - IPAM

Workshop III: Collective Variables in Quantum Mechanics

Part of the Long Program Understanding Many-Particle Systems with Machine Learning
November 14 - 18, 2016

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, November 14, 2016

Morning Session

08:00-08:55
Check-In/Light Breakfast (Hosted by IPAM)
08:55-09:00
Welcome and Opening Remarks
09:00-09:50
Stéphane Mallat (École Normale Supérieure)
Quantum Chemistry Energy Regression and Statistical Physics with Scattering Transforms
10:00-10:15
Break
10:15-11:05
Gabor Csányi (University of Cambridge)
Learning quantum potential energy surfaces: multiple descriptors, many body expansions, baselines
11:15-11:30
Break
11:30-12:20
Alexandre Tkatchenko (University of Luxembourg)
Collective Variables in Quantum Mechanics and Machine Learning

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Glenn Martyna (IBM Watson Research Center)
An electronically coarse grained model including all quantum mechanical fluctuations necessary for long-range forces describes water’s properties from ice to the supercritical regime
15:30-16:00
Break
16:00-16:50
Alberto Ambrosetti (Università degli Studi di Padova)
Towards controllable van der Waals interactions: the importance of collective charge dynamics at the nanoscale
17:00-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, November 15, 2016

Morning Session

08:15-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:50
Reinhold Schneider (Technische Universität Berlin)
Hierarchical Tensor Approximation, DMRG and Combination with a Multi-Reference Coupled Cluster Method
10:00-10:15
Break
10:15-11:05
Yvon Maday (Université de Paris VII (Denis Diderot) et Université de Paris VI (Pierre et Marie Curie))
Combining model reduction methods and data assimilation tools for the approximation of the solution to parameter dependent PDE’s : Application to quantum mechanics
11:15-11:30
Break
11:30-12:20
Markus Reiher (ETH Zurich)
Extracting Chemical Information from Quantum Many-Particle Physics

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Olexandr Isayev (University of North Carolina)
Predicting Properties and Electronic Structure of Inorganic Materials with Machine Learning
15:30-16:00
Break
16:00-16:50
Kieron Burke (University of California, Irvine (UCI))
DFT and ML: The role of collective variables

Wednesday, November 16, 2016

Morning Session

08:15-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:50
Alexander Shapeev (Skolkovo Institute of Science and Technology)
Toward accurate, efficient, and reliable interatomic potentials
10:00-10:15
Break
10:15-11:05
Noa Marom (Carnegie Mellon University)
Effect of Crystal Packing on the Electronic Properties of Molecular Crystals
11:15-11:30
Break
11:30-12:20
Gus Hart (Brigham Young University)
Grain Boundary Physics, Machine Learning, and the SOAP Formalism

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Benjamin Stamm (RWTH Aachen)
Reducing complexity by implicit solvation models.
15:30-16:00
Break
16:00-16:50
Lin Lin (California Institute of Technology)
Density functional perturbation theory for large systems

Thursday, November 17, 2016

Morning Session

08:15-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:50
Alessandro De Vita (King's College London)
Inference-Boosted First Principles Molecular Dynamics
10:00-10:15
Break
10:15-11:05
Tristan Bereau (Max Planck Institute for Polymer Research)
Combination of physics-based and data-driven methods to parametrize polarizable intermolecular potentials across small organic molecules
11:15-11:30
Break
11:30-12:20
Harald Oberhofer (Technical University Munich (TUM))
Virtual Screening for High Carrier Mobility in Organic Semiconductors

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:55
Short Presentations ()
by Stefan Chmiela, Grégoire Ferré and Jan Hermann
16:00-16:15
Break
16:15-17:00
Panel Discussion ()
Title not available

Friday, November 18, 2016

Morning Session

08:15-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:50
Gero Friesecke (Technische Universität München)
The density-to-pair-density map in density functional theory
10:00-10:15
Break
10:15-11:05
Anastassia Alexandrova (University of California, Los Angeles (UCLA))
Ensemble-Average Representation of Pt clusters in Conditions of Catalysis, accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization
11:15-11:30
Break
11:30-12:20
Klaus-Robert Müller (Technische Universität Berlin)
Explaining and Understanding Non-linear Classifier Decidions with Application to Deep Learning

Afternoon Session

12:30-12:30
Conclusion
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