TREX High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale

TREX Codes Webinar
Upcoming 08 Feb


TREX High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale

8 February 2023  |   15:00-16:30 CET



The TREX Center of Excellence gathers European scientists, HPC stakeholders, and companies working on quantum chemistry and condensed matter simulations in the framework of stochastic QMC methods to develop and disseminate these unique computational tools for new materials design and the understanding of the fundamental properties of matter. The QMC family of methods is likely to play a major role in this redesign effort. Leading QMC developers must be brought together with mainstream computational scientists and high-performance computing (HPC) experts to deliver such advances to the research community.

This webinar will guide participants through the TREX six different quantum chemistry codes, and the open-source libraries optimised for upcoming Exascale systems, ready to be integrated into quantum chemical codes which thus could benefit from the Exascale transition.

Target Audience

QMC community and current and potential users of QMC codes

Register now!

Draft Agenda: 90 mins

 Time  Title Speaker
15:00-15:10  TREX Quantum MonteCarlo Methods and benefits from the Exascale transition. Welcome overview Claudia Filippi, TREX project Coordinator
TREX inter-operable QMC codes for exascale application
15:10-15:15 NECI Ali Alavi, Director of the Max Planck Institute for Solid State Research
15:15-15:20 GAMMCOR Kasia Pernal, Professor at the Institute of Physics at the Lodz University of Technology (TUL) and a leader of the Quantum Chemistry Group
15:20-15:25 TurboRVB Kosuke Nakano, Research Associate, SISSA
15:25-15:30  CHAMP Ravindra Shinde, Research Scientist, University of Twente
15:30-15:35 Quantum Package Emmanuel Giner, CNRS, Paris
15:35-15:40 QMC=Chem Anthony Scemama, Senior Research Engineer, CNRS
15:40-15:50 TREX I/O and QMCkl library Evgeny Posenitskiy, a former member of TREX, Qubit Pharmaceuticals
15:50-16:00 Q&A
Case of use of TREX codes
16:00-16:25 Experience in using TREX codes
  • Anthony Ferté (University of Nantes) - using Quantum Package
  • Pablo Lopez Rios - using NECI
  • Giacomo Tenti and Andrea Zen, Sissa
  • Stuart Shepard (University of Twente) - using CHAMP
16:25-16:30  Wrap up and closing remarks Sara Pittonet, TREX Communications lead, Trust-IT