Workshop III: Collective Variables in Quantum Mechanics

November 14 - 18, 2016

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, November 14, 2016

Morning Session

8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)
8:55 - 9:00 Welcome and Opening Remarks (Illumination Room)
9:00 - 9:50
Stéphane Mallat (École Normale Supérieure)

 

 
10:00 - 10:15 Break
10:15 - 11:05
Gabor Csanyi (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

 
12:30 - 2:30 Lunch (on your own)

Afternoon Session

2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50
Alberto Ambrosetti (Università degli Studi di Padova)

Towards controllable van der Waals interactions: the importance of collective charge dynamics at the nanoscale

 
5:00 - 6:30 Reception (Hosted by IPAM) & Poster Session

Tuesday, November 15, 2016

Morning Session

8:15 - 9:00 Breakfast (hosted by IPAM)
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Markus Reiher (Swiss Federal Institute of Technology of Zurich)

Extracting Chemical Information from Quantum Many-Particle Physics

 
12:30 - 2:30 Lunch (on your own)

Afternoon Session

2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50
Kieron Burke (University of California, Irvine (UCI))

DFT and ML: The role of collective variables

 

Wednesday, November 16, 2016

Morning Session

8:15 - 9:00 Breakfast (hosted by IPAM)
9:00 - 9:50
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
12:30 - 2:30 Lunch (on your own)

Afternoon Session

2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50
Lin Lin (University of California, Berkeley (UC Berkeley))

Density functional perturbation theory for large systems

 

Thursday, November 17, 2016

Morning Session

8:15 - 9:00 Breakfast (hosted by IPAM)
9:00 - 9:50
Alessandro De Vita (King's College London)

Inference-Boosted First Principles Molecular Dynamics

10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Harald Oberhofer (Technical University Munich (TUM))

Virtual Screening for High Carrier Mobility in Organic Semiconductors

 
12:30 - 2:30 Lunch (on your own)

Afternoon Session

2:30 - 3:55
Short Presentations

by Stefan Chmiela, Grégoire Ferré and Jan Hermann

4:00 - 4:15 Break
4:15 - 5:00
Panel Discussion

 


Friday, November 18, 2016

Morning Session

8:15 - 9:00 Breakfast (hosted by IPAM)
9:00 - 9:50
Gero Friesecke (Technische Universtitat München)

The density-to-pair-density map in density functional theory

 
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Klaus-Robert Müller (Technische Universität Berlin)

 

 
12:30 Conclusion