Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry and Materials Science
TREX - CECAM WEBINAR
Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry and Materials Science
25 January 2024 | 09:30 -12:30 CET
Join us for a deep dive into the cutting edge of quantum materials research and quantum chemistry at the upcoming webinar on "Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry, and Materials Science" on January 25, 2024, from 09:30 to 12:30 CET. The webinar is a collaborative effort between the Targeting Real Chemical Accuracy at the EXascale (TREX) project and CECAM (Centre Européen de Calcul Atomique et Moléculaire).
Overview and objectives
The webinar explored 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/TREX)
Watch the recording
Agenda:
| Duration | Title | Speaker |
| 09:30-09:40 | Welcome message Download the presentation |
Sara Bonella, CECAM Deputy Director Claudia Filippi, Professor at Twente University/TREX Coordinator |
| 09:40-10:10 |
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 |
| 10:10-10:40 |
Topic 2: Surface Physics Barrier heights in heterogeneous catalysis: The good the bad and the evil |
Katharina Doblhoff-Dier, Researcher at Leiden University |
| 10:40-10:50 | Coffe Break | |
| 10:50-11:20 |
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 |
| 11:20-11:50 |
Topic 4: Energy Excitations Excited-state calculations in QMC |
Claudia Filippi, Professor at Twente University/TREX Coordinator |
| 11:50-12:20 |
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 |
| 12:20-12:30 | Wrap-up and What's Next | |