Publications

Here is the presentation from the TREX Webinar on "High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale” that took place on 8 February 2023. This webinar walked participants through TREX's six different quantum chemistry codes and the open-source libraries optimized for upcoming Exascale systems, which are ready to be integrated into quantum chemical codes that will benefit from the Exascale transition. ...Read more

The TREX European Center of Excellence focuses on high-accuracy quantum mechanical methods, essential in many different fields of application such as new material design or photochemistry. Among these methods, Quantum Monte Carlo (QMC) approaches are particularly well adapted to exascale architectures. Our ambition is to help the community take advantage of exascale machines through the use of our HPC software. We will review the presentation progress along the three following axes: ...Read more

The poster was presented at the Psi-k 2022 conference, August 22-25. Kosuke Nakano, Scuola Internazionale Superiore di Studi Avanzati (SISSA), Japan Advanced Institute of Science and Technology (JAIST) ...Read more

The poster was presented at the Psi-k 2022 conference, August 22-25. ...Read more

The current document D6.2 describes and details the structure of the training and education strategy and the plans of the events that have taken place at the time of writing and those planned for the remaining project lifetime. Various criteria are used to sort most of the planned activities: a distinction is made based on the subject (HPC, quantum chemistry), between the planned, upcoming and future events, between events internal to the consortium and events open to external audiences. Document D6.2 is structured into 6 Chapters. ...Read more

The poster was presented at Teratec 2022, June 14-15. Computers can perform extremely fast calculations which would take human beings years to accomplish, accelerating innovation to unprecedented levels. High-performance computing (HPC) and high-throughput computing (HTC) have enabled us to simulate large-scale complex processes and analyze tremendous amounts of data, benefitting applications ranging from climate research and drug discovery to material design. Emerging exascale computers will make the best even better, 50 times faster than today's most powerful supercomputers. ...Read more

This deliverable documents the initial performance analysis results obtained for all 6 TREX flagship applications. The focus was, in particular, the scaling of the application and the ability to exploit parallelism at all the different levels of modern HPC architectures. This ranges from the efficient use of SIMD instructions to the use of highly parallel compute accelerators like Graphics Processing Units (GPUs). ...Read more

We expect exascale machines to enable QMC applications on larger systems than those that can be treated today. This implies that systems will have larger numbers of electrons, and/or larger Configuration Interaction (CI) expansions. In this Work Package (WP), we investigate ways to overcome new difficulties that will arise when running exascale simulations. ...Read more

The TREX project is in the field of high-accuracy quantum chemical and materials simulations with a special focus on Quantum Monte Carlo (QMC) approaches to the solution of the quantum many-body problem at the heart of atomistic physics, chemistry, and materials science. Importantly, due to their inherent parallelizability and high computational cost, QMC approaches, and thus TREX is uniquely positioned to fully exploit the massive parallelism of the upcoming exascale supercomputer architectures. ...Read more

In this first document, after a brief Introduction (Section 1), we are describing the rationale for QMCkl design guidelines (Section 2). In particular, objectives and general methodology will be highlighted. Then, more precise details on the methodology will be given by walking through a detailed DGEMM example (Section 3). Finally, some preliminary performance results on a key QMCkl routine (JASTROW computation will be given). ...Read more