TREX Symposium | Programme

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DAY 1

Monday, 5 February 2024
Session chair: Matthias Rupp
14:00-14:10 Opening and Welcome
Claudia Filippi (University of Twente) DOWNLOAD 
14:15-14:45 Exploring EuroHPC JU: Developing a World Class Supercomputing Ecosystem in Europe
Mladen Skelin (EuroHPC JU) DOWNLOAD 
14:50-15:30 Early Days of Quantum Monte Carlo
David Ceperley (University of Illinois Urbana-Champaign) DOWNLOAD 
15:30-16:00 Break
16:00-16:40

The State of QMCPACK and Real Space QMC on Diverse GPU Hardware
Anouar Benali (Argonne National Laboratory)
16:45-17:25 QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes
Anthony Scemama (CNRS/Toulouse) DOWNLOAD 
17:30-18:20 Round Table with Drinks

Panelists:
David Ceperley
Mladen Skelin
Anouar Benali
Anthony Scemama
Moderation: Sara Pittonet

DAY 2

Tuesday, 6 February 2024
Session chair: Miguel Morales-Silva
09:00-09:40

Spectral Properties from Spectral Functionals
Nicola Marzari (EPFL and Paul Scherrer Institut)
09:45-10:25

Models and Materials: Two Sides of the Same Coin
Shiwei Zhang (Flatiron Institute)
10:30-11:00 Break
11:00-11:20

Benchmark Auxiliary-Field Quantum Monte Carlo Method
Zoran Sukurma (University of Vienna)
11:25-12:05

Structural Properties and Phase Transitions of Hydrogen and Hydrogen-rich Compounds by Quantum Monte Carlo
Michele Casula (CNRS/Paris) DOWNLOAD 
12:10-12:30

QMC Forces for Room-Temperature Ethanol: Algorithms and Wave Functions for High Accuracy
Emiel Slootman (University of  Twente)
12:30-14:00 Lunch break
Session chair: Brenda Rubenstein
14:00-14:40

Computing Energy Gaps by Quantum Monte Carlo: Application to High Pressure Hydrogen
Carlo Pierleoni (Università degli Studi dell'Aquila) DOWNLOAD 
14:45-15:25 Increasing  ML/AI Predictions through DMC-Enhanced Delta Learning
Anouar Benali (Argonne National Laboratory)
15:30-16:00 Break
16:00-16:40

Towards Quantum Monte Carlo-based Machine-Learning Potentials
Matthias Rupp (Luxembourg Institute of Science & Technology)
16:45-17:25

Neural Quantum States for Correlated Electronic Problems
Giuseppe Carleo (EPFL)
17:30-20:00

Poster Session

DAY 3

Wednesday, 7 February 2024
Session chair: Claudia Filippi
09:00-09:40

QMeCha: Quantum Monte Carlo code for Electrons, Positrons, and Drudons
Alexander Tkatchenko (University of Luxembourg)
09:45-10:05

Modeling of Positron Annihilation in Solids
Ilja Makkonen (University of Helsinki)
10:10-10:30

Portable Wave Functions with TREXIO
Evgeny Posenitskiy (Qubit Pharmaceuticals) DOWNLOAD
10:30-11:00 Break
11:00-11:40

Bi-Variational and Bi-Orthonormal Approaches for Transcorrelation
Emmanuel Giner (CNRS/Paris) DOWNLOAD 
11:45-12:25

Recent Progress with Transcorrelated Methodologies
Ali Alavi (Max Planck Society) DOWNLOAD 
12:30-14:00 Lunch break
14:00-14:30

Hybrid Quantum/Molecular Modeling Simulations in an Industrial Context
Michel Masella (CEA)
14:30-17:00 Excursion
Luxembourg city
18:30-21:00 Dinner Restaurant Bosque FeVi
Luxembourg city

DAY 4

Thursday, 8 February 2024
Session chair: Anthony Scemama
09:00-09:40 Are neural network wave functions the Future of QMC?  And Reducing the Time-Step Error in DMC
Cyrus Umrigar (Cornell University)
09:45-10:25

QMC Pair Orbital Wave Functions for Periodic Systems: Towards the Thermodynamic Limit
Lubos Mitas (North Carolina State University)
10:30-11:00 Break
11:00-11:40

Code Optimization Technologies
William Jalby (UVSQ)
11:45-12:25

Sustainability in High-Performance Computing
Axel Auweter (Megware) DOWNLOAD 
12:30-14:00 Lunch break
Session chair: Lubos Mitas
14:00-14:40

Moire Continuum Hamiltonian: Revising the Electron Gas in the Era of 2D materials
Miguel Morales-Silva (Flatiron Institute)
14:45-15:25

Recent Developments in Multiconfigurational Symmetry-Adapted Perturbation Theory
Michał Hapka (Warszaw University) DOWNLOAD 
15:30-16:00 Break
16:00-16:40

Fostering Accuracy in Modelling Materials and Molecular Complexes with Quantum Monte Carlo
Andrea Zen (Universita' di Napoli Federico II) DOWNLOAD 
16:45-17:25

Ensemble Variational Monte Carlo: A New Variational Principle for Excited State Determination  
Lucas Wagner (University of Illinois at Urbana-Champaign) DOWNLOAD 
17:30-20:00 Discussions, Demonstrations, Networking

DAY 5

Friday, 9 February 2024
Session chair: Cyrus Umrigar
09:00-09:40 Quantum Monte Carlo Study of Straintronic Response of 2D Materials: Monolayer Phosphorene and MoS2
Ivan Stich (Slovak Academy of Sciences) DOWNLOAD 
09:45-10:05

Towards the Applications of Ab Initio Quantum Monte Carlo in Materials Science: Unbiased VMC Forces
Kosuke Nakano (National Institute for Materials Science)
10:10-10:30

Path Integral-Enabled Methods within the Stochastic Representation of Wavefunctions
Liam Bernheimer (University of Tel Aviv) DOWNLOAD  
10:30-11:00 Break
11:00-11:40

Extending the Reach of Diffusion Monte Carlo through the Surrogate Hessian Line Search Method: Ground State Geometries, Transition States, and Minimum Energy Pathways
Brenda M. Rubenstein (Brown University) DOWNLOAD 
11:45-12:25

Quantum Chemistry With a Small Footprint
Peter Gill (Sydney University)
12:30-12:40

Closing Remarks
Claudia Filippi (University of Twente)
Monday, 5 February 2024
Session chair: Matthias Rupp
14:00-14:10 Opening and welcome
Claudia Filippi (University of Twente) DOWNLOAD
14:15-14:45 Exploring EuroHPC JU: Developing a World Class Supercomputing Ecosystem in Europe
Mladen Skelin (EuroHPC JU) DOWNLOAD
14:50-15:30 Early Days of Quantum Monte Carlo
David Ceperley (University of Illinois Urbana-Champaign) DOWNLOAD 
15:30-16:00 Break
16:00-16:40

The state of QMCPACK and real space QMC on diverse GPU hardware
Anouar Benali (Argonne National Laboratory)
16:45-17:25 QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes
Anthony Scemama (CNRS/Toulouse) DOWNLOAD 
17:30-18:20 Round Table with Drinks

Panelists:
David Ceperley
Mladen Skelin
Anouar Benali
Anthony Scemama
Moderation: Claudia Filippi
Tuesday, 6 February 2024
Session chair: Miguel Morales-Silva
09:00-09:40

Spectral properties from spectral functionals
Nicola Marzari (EPFL and Paul Scherrer Institut)
09:45-10:25

Models and Materials: two sides of the same coin
Shiwei Zhang (Flatiron Institute)
10:30-11:00 Break
11:00-11:20

Benchmark Auxiliary-Field Quantum Monte Carlo Method
Zoran Sukurma (University of Vienna)
11:20-12:05

Structural properties and phase transitions of hydrogen and hydrogen-rich compounds by quantum Monte Carlo
Michele Casula (CNRS/Paris) DOWNLOAD 
12:10-12:30

QMC forces for room-temperature ethanol: algorithms and wave functions for high accuracy
Emiel Slootman (University of  Twente)
12:30-14:00 Lunch break
Session chair: Brenda Rubenstein
14:00-14:40

Computing energy gaps by Quantum Monte Carlo: application to high pressure hydrogen
Carlo Pierleoni (Università degli Studi dell'Aquila) DOWNLOAD 
14:45-15:25 Increasing  ML/AI Predictions through DMC-Enhanced Delta Learning
Anouar Benali (Argonne National Laboratory)
15:30-16:00 Break
16:00-16:40

Towards Quantum Monte Carlo-based Machine-Learning Potentials
Matthias Rupp (Luxembourg Institute of Science & Technology)
16:45-17:25

Neural quantum states for correlated electronic problems
Giuseppe Carleo (EPFL)
17:30-20:00

Poster Session
Wednesday, 7 February 2024
Session chair: Claudia Filippi
09:00-09:40

QMeCha: Quantum Monte Carlo code for Electrons, Positrons, and Drudons
Alexander Tkatchenko (University of Luxembourg)
09:45-10:05

Modeling of positron annihilation in solids
Ilja Makkonen (University of Helsinki)
10:10-10:30

Portable wave functions with TREXIO
Evgeny Posenitskiy (Qubit Pharmaceuticals) DOWNLOAD
10:30-11:00 Break
11:00-11:40

Bi-variational and bi-orthonormal approaches for transcorrelation
Emmanuel Giner (CNRS/Paris) DOWNLOAD 
11:45-12:25

Recent progress with transcorrelated methodologies
Ali Alavi (Max Planck Society) DOWNLOAD 
12:30-14:00 Lunch break
14:00-14:30 Hybrid Quantum/Molecular Modeling Simulations in an Industrial Context
Michel Masella (CEA)
14:30-17:00 Excursion
Luxembourg city
18:30-21:00 Dinner restaurant Bosque FeVi
TBA
Thursday, 8 February 2024
Session chair: Anthony Scemama
09:00-09:40 Are neural network wave functions the Future of QMC?  And Reducing the Time-Step Error in DMC
Cyrus Umrigar (Cornell University)
09:45-10:25

QMC pair orbital wave functions for periodic systems: towards the thermodynamic limit
Lubos Mitas (North Carolina State University)
10:30-11:00 Break
11:00-11:40

Code optimization technologies
William Jalby (UVSQ)
11:45-12:25

Sustainability in High-Performance Computing
Axel Auweter (Megware) DOWNLOAD 
12:30-14:00 Lunch break
Session chair: Lubos Mitas
14:00-14:40

Moire Continuum Hamiltonian: Revising the electron gas in the era of 2D materials
Miguel Morales-Silva (Flatiron Institute)
14:45-15:25

Recent developments in multiconfigurational symmetry-adapted perturbation theory
Michał Hapka (Warszaw University) DOWNLOAD 
15:30-16:00 Break
16:00-16:40

Fostering accuracy in modelling materials and molecular complexes with quantum Monte Carlo
Andrea Zen (Universita' di Napoli Federico II) DOWNLOAD 
16:45-17:25

Ensemble Variational Monte Carlo: A New Variational Principle for Excited State Determination 
Lucas Wagner (University of Illinois at Urbana-Champaign) DOWNLOAD
17:30-20:00 Discussions, demonstrations, networking
Friday, 9 February 2024
Session chair: Cyrus Umrigar
09:00-09:40 Quantum Monte Carlo Study of Straintronic Response of 2D Materials: Monolayer Phosphorene and MoS2
Ivan Stich (Slovak Academy of Sciences) DOWNLOAD 
09:45-10:05

Towards the applications of ab initio Quantum Monte Carlo in Materials Science: unbiased VMC forces
Kosuke Nakano (National Institute for Materials Science)
10:10-10:30

Path Integral-Enabled Methods within the Stochastic Representation of Wavefunctions
Liam Bernheimer (University of Tel Aviv) DOWNLOAD
10:30-11:00 Break
11:00-11:40

Extending the Reach of Diffusion Monte Carlo through the Surrogate Hessian Line Search Method: Ground State Geometries, Transition States, and Minimum Energy Pathways
Brenda M. Rubenstein (Brown university) DOWNLOAD 
11:45-12:25

Quantum Chemistry with a Small Footprint
Peter Gill (Sydney University)
12:30-12:40

Closing remarks
Claudia Filippi (University of Twente)