Workshop III: Large-Scale Certified Numerical Methods in Quantum Mechanics

Part of the Long Program Advancing Quantum Mechanics with Mathematics and Statistics
May 2 - 6, 2022

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, May 2, 2022

Morning Session
8:55 - 9:00 Welcome & Opening Remarks: Dean Miguel García-Garibay (Dean of Physical Sciences, UCLA) and Dima Shlyakhtenko (Director, IPAM)
9:00 SESSION CHAIR: FRANCOIS GYGI (UC DAVIS)
9:00 - 9:50
Chao Yang (Lawrence Berkeley National Laboratory)

Low rank approximation in electron excitation calculations

 
10:00 - 10:15 Break
10:15 - 10:55
11:15 - 11:30 Break
11:30 - 12:20
Lin Lin (University of California, Berkeley (UC Berkeley))

Large scale hybrid DFT functionals: fast algorithms and finite-size effects

 
12:30 - 2:30 Lunch (on your own)

Afternoon Session

SESSION CHAIR: LIN LIN
2:30 - 3:20
Xin Xing (University of California, Berkeley (UC Berkeley))

Finite-size error and its correction in energy calculations for periodic systems

 
3:30 - 3:45 Break
3:45 - 4:25
4:45 - 5:00 Lightning Poster Presentations
5:00 - 6:30 Poster Session & Reception (Hosted by IPAM)

Tuesday, May 3, 2022

Morning Session
8:00 - 9:00 Breakfast (hosted by IPAM)

SESSION CHAIR: CHAO YANG
9:00 - 9:50
Francois Gygi (University of California, Davis (UC Davis))

Generating Reference Data and Controlling Accuracy in DFT and Hybrid DFT Simulations

 
10:00 - 10:15 Break
10:15 - 10:55
Emmanuel Giner (Centre National de la Recherche Scientifique (CNRS))

Virtual Talk:

 
11:15 - 11:30 Break
11:30 - 12:10
Antoine Levitt (Institut National de Recherche en Informatique Automatique (INRIA))

Virtual Talk: Numerical methods for scattering and resonance properties in molecules and solids

 
12:30 - 2:30 Lunch (on your own)

Afternoon Session

SESSION CHAIR: VIIRGINIE EHRLACHER (École Nationale des Ponts-et-Chaussées (ENPC))
2:30 - 3:20
Laura Grigori (Institut National de Recherche en Informatique Automatique (INRIA))

 

 
3:30 - 4:00 Break
4:00 - 4:50

Wednesday, May 4, 2022

Morning Session
8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 SESSION CHAIR: KEVIN STUBBS (UCLA)
9:00 - 9:50
10:15 - 10:55
Markus Bachmayr (Johannes Gutenberg-Universität Mainz)

Virtual Talk: Constraints on Matrix Product States via Block Sparsity

11:05 - 11:20 Break
11:20 - 12:00
David Gontier (Université de Paris IX (Paris-Dauphine))

Virtual Talk:

12:20 - 2:00 Lunch (on your own)

Afternoon Session
2:00 SESSION CHAIR: CARLOS GARCIA-CERVERA
2:00 - 2:50
3:00 - 3:15 Break
3:15 - 4:05
4:15 - 4:30 Break
4:30 - 5:10

Thursday, May 5, 2022

Morning Session
8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 SESSION CHAIR: LAURA GRIGORI (Institut National de Recherche en Informatique Automatique)
9:00 - 9:40
Yvon Maday (Université de Paris VII (Denis Diderot) et Université de Paris VI (Pierre et Marie Curie))

Virtual Talk:

10:00 - 10:40
10:50 - 11:00 Break
11:00 - 11:40
11:50 - 12:00 Break
12:00 - 12:40
Julia Contreras-García (Sorbonne Université)

Virtual Talk: Math-chimie: developing approaches for predicting new superconductors

 
12:50 - 2:30 Lunch (on your own)

Afternoon Session
2:00 SESSION CHAIR: FABIAN FAULSTICH (University of California, Berkeley)
2:30 - 3:10
3:30 - 3:45 Break
3:45 - 4:25

Friday, May 6, 2022

Morning Session
8:00 - 9:00 Breakfast (hosted by IPAM)
9:00 SESSION CHAIR: ANDREAS SAVIN (Centre National de la Recherche Scientifique)
9:00 - 9:40
Markus Reiher (ETH Zurich)

Virtual Talk: Uncertainty Quantification of Quantum Chemical Methods
PDF Presentation

 
10:15 - 10:55
Genevieve Dusson (Université de Franche-Comté (Besançon))

Virtual Talk: Error bounds for properties in planewave electronic structure calculations
PDF Presentation

 
11:15 - 11:30 Break
11:30 - 12:10
Stefano Baroni (International School for Advanced Studies (SISSA/ISAS))

Virtual Talk: Separating flour from bran: how to optimally estimate transport coefficients from short equilibrium molecular-dynamics simulations

 
12:30 - 2:30 Lunch (on your own)