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

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

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: FRANCOIS GYGI (UC DAVIS)
09:00-09:50
Chao Yang (Lawrence Berkeley National Laboratory)
Low rank approximation in electron excitation calculations
10:00-10:15
Break
10:15-10:55
Julien Toulouse (Sorbonne University, LCT)
Virtual Talk: Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
11:15-11:30
Break
11:30-12:20
Lin Lin (California Institute of Technology)
Large scale hybrid DFT functionals: fast algorithms and finite-size effects

Afternoon Session

12:30-14:30
Lunch (on your own)
SESSION CHAIR: LIN LIN
14:30-15:20
Xin Xing (University of California, Berkeley (UC Berkeley))
Finite-size error and its correction in energy calculations for periodic systems
15:30-15:45
Break
15:45-16:25
Yingzhou Li (Duke University)
Virtual Talk: Fast Algorithms for FCI excited states
16:45-17:00
Lightning Poster Presentations
17:00-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, May 3, 2022

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: CHAO YANG
09:00-09:50
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

Afternoon Session

12:30-14:30
Lunch (on your own)
SESSION CHAIR: VIIRGINIE EHRLACHER (École Nationale des Ponts-et-Chaussées (ENPC))
14:30-15:20
Laura Grigori (Sorbonne Université)
large scale hybrid functional calculations: fast algorithms and finite size effects
15:30-16:00
Break
16:00-16:50
Amartya Banerjee (University of California, Los Angeles (UCLA))
Electronic Structure Calculations of Chiral Matter - From First Principles Methods to Machine Learning Techniques

Wednesday, May 4, 2022

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
SESSION CHAIR: KEVIN STUBBS (UCLA)
09:00-09:50
Virginie Ehrlacher (École des Ponts ParisTech)
Multi-center decomposition of molecular densities: a mathematical perspective (joint work with Eric Cancès, Benjamin Stamm and Robert Benda)
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:

Afternoon Session

12:20-14:00
Lunch (on your own)
14:00-14:00
SESSION CHAIR: CARLOS GARCIA-CERVERA
14:00-14:50
Muhammad Hassan (Université de Paris VI (Pierre et Marie Curie))
Towards the development of a posteriori error estimates for the coupled cluster equations
15:00-15:15
Break
15:15-16:05
Mi-Song Dupuy (Technische Universtitat München)
Sparse and symmetry-preserving compression of matrix product operators
16:15-16:30
Break
16:30-17:10
Huajie Chen (Beijing Normal University)
Virtual Talk: Convergence of the Planewave Approximations for Quantum Incommensurate Systems

Thursday, May 5, 2022

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
SESSION CHAIR: LAURA GRIGORI (Institut National de Recherche en Informatique Automatique)
09:00-09:40
Yvon Maday (Université de Paris VII (Denis Diderot) et Université de Paris VI (Pierre et Marie Curie))
Virtual Talk:
10:00-10:40
Filippo Lipparini (Università di Pisa)
Virtual Talk: Black-box optimization of self-consistent field wavefunction for closed and open shell molecules
10:50-11:00
Break
11:00-23:40
Benjamin Stamm (RWTH Aachen University)
Virtual Talk: Acceleration of quantum mechanical systems by exploiting similarity
11:50-12:00
Break

Afternoon Session

12:00-12:40
Julia Contreras-García (Sorbonne Université)
Virtual Talk: Math-chimie: developing approaches for predicting new superconductors
12:50-14:30
Lunch (on your own)
14:00-14:00
SESSION CHAIR: FABIAN FAULSTICH (University of California, Berkeley)
14:30-15:10
David Mazziotti (University of Chicago)
Virtual Talk: Contracted Quantum Eigensolver for the Quantum Simulation of Many-electron Systems
15:30-15:45
Break
15:45-16:25
Xiaoying Dai (Chinese Academy of Sciences)
Virtual Talk: Convergent orthogonality preserving appoximations of the Kohn-Sham orbitals

Friday, May 6, 2022

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:00
SESSION CHAIR: ANDREAS SAVIN (Centre National de la Recherche Scientifique)
09:00-09:40
Markus Reiher (ETH Zurich)
Virtual Talk: Uncertainty Quantification of Quantum Chemical Methods
10:15-10:55
Genevieve Dusson (Université de Franche-Comté (Besançon))
Virtual Talk: Error bounds for properties in planewave electronic structure calculations
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

Afternoon Session

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