TREX - CECAM WEBINAR: Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry and Materials Science

25 January 2024 | 09:30 -12:00 CET

Overview and objectives

The webinar will be exploring the frontiers of quantum materials research and quantum chemistry,  by means of Quantum Monte Carlo (QMC) calculations, owing to their unique suitability in solving complex many-body problems as well as in harnessing the parallelism offered by upcoming exascale supercomputer architectures.

The agenda covers a spectrum of key topics, including magnetism, surface physics, layered materials, energy excitations, and high-pressure hydrogen. Participants will gain a deeper insight into high-performance computing applications via quantum Monte Carlo simulations.

Target Audience

This webinar caters for researchers, students and professionals in the fields of quantum chemistry, condensed matter physics, and materials science.

Moderator: Michele Casula (CNRS), Sara Bonella (CECAM)

Kindly note that registration is required for this event. Please register here: https://trex-coe.eu/events/quantum-monte-carlo-hpc-applications-condensed-matter-quantum-chemistry-and-materials.


 Duration TitleSpeaker
09:30-09:40Welcome message

Sara Bonella, CECAM Deputy Director

Claudia Filippi, Professor at Twente University/TREX Coordinator


Topic 1: Layered Materials

Quantum Monte Carlo study of straintronic response of 2D materials: monolayer phosphorene and MoS2

Ivan Stich, Professor at Slovak Academy of Sciences, Bratislava

Topic 2: Surface Physics

Barrier heights in heterogeneous catalysis: The good the bad and the evil


Katharina Doblhoff-Dier, Researcher at Leiden University
10:40-10:50Coffe Break

Topic 3: Magnetism

Some peculiar features of spin-adaptation in quantum chemistry: why orbital ordering matters

Ali Alavi, Director of the Max Planck Institute for Solid State Research in Stuttgart

Topic 4: Energy Excitations

Excited-state calculations in QMC


Claudia Filippi, Professor at Twente University/TREX Coordinator

Topic 5: High-Pressure Hydrogen

The key role of quantum electron and ion fluctuation on the hydrogen phase diagram

Lorenzo Monacelli, Researcher at La Sapienza, Rome
12:20-12:30Wrap-up and What's Next