Publications

Want to learn more about TREX? On this page, you can find our archive of informative publication materials: reports, deliverables, presentations and articles from experts within the TREX community speaking about various TREX related topics. All the public materials published by TREX partners are available on the TREX Zenodo Community.

Presentation

Library development within TREX

Anthony Scemama

Presentation of: - TREX - QMCkl - TREXIO ...Read more
99 Views90 Downloads
Presentation

Guidelines for improving the performance of computer programs

Anthony Scemama

Webinar organized by Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille. The technological evolution of computer hardware is such that gaining performance in computer codes has become increasingly difficult over the last 20 years. I will show where are the bottlenecks, and then I will present simple strategies to adapt the codes to take advantage of the hardware ...Read more
113 Views135 Downloads
Presentation

Software development strategy in the TREX Center of Excellence

Scemama, Anthony; Filippi, Claudia

Video available here:  https://youtu.be/-scLUoHmFo4?t=3420 Targeting Real chemical accuracy at the EXascale ...Read more
91 Views83 Downloads
Presentation

TREX Workshop: Code Tuning for the Exascale

Jalby, William; Valensi, Cédric; Blaas-Schenner, Claudia; Vialov, Ivan; Vysocký, Ondřej; Tomáš PANOC; Vavrik, Radim

The TREX project, in collaboration with the Austrian, Czech, and Slovak National Competence Centres for HPC, is hosting the "Code Tuning for the Exascale" workshop in Bratislava, Slovakia, from June 5th to 7th. ...Read more
181 Views91 Downloads
Poster

Leveraging stochastic electronic structure methods at the exascale

Coppens, François; Jalby, William; Scemama, Anthony

TREX is taking part in the EuroHPC Summit 2023 in Göteborg, Sweden, during the poster session on day 1 (20 March). ...Read more
67 Views39 Downloads
Presentation

TREX Hackathon III at CINECA

Bettencourt, Matt; Rossi, Giacomo; Molinari, Diego; Ippolito, Mariella

The TREX Centre of Excellence, together with CINECA, has organised the TREX Hackathon III in Bologna, Italy. The Hackathon was held in CINECA's Dipartimento HPC Rita Levi Montalcini Room, CINECA's main building, Via Magnanelli 6, 40033 CASALECCHIO DI RENO (BO). ...Read more
96 Views47 Downloads
Presentation

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

Filippi, Claudia; Alavi, Ali; Pernal, Kasia; Nakano, Kosuke; Posenitskiy, Evgeny; Scemama, Anthony; Pittonet, Sara; Shinde, Ravindra; López Ríos, Pablo; Tenti, Giacomo; Zen, Andrea; Shepard, Stuart

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
71 Views35 Downloads
Poster

Libraries developed in the TREX Center of Excellence - poster presented at the CECAM Workshop 2022

Anthony Scemama; William Jalby; Vijay Gopal Chilkuri; Evgeny Posenitskiy; Pablo de Oliveira Castro; Cedric Valensi

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
71 Views40 Downloads
Poster

Championing stochastic electronic structure methods with CHAMP

Ravindra Shinde; Edgar Landinez; Stuart Shepard; Alice Cuzzocrea; Anthony Scemama; Claudia Filippi

The poster was presented at the Psi-k 2022 conference, August 22-25. ...Read more
113 Views53 Downloads
Poster

TurboGenius: A python suite for implementing workflows with ab initio quantum Monte Carlo code "TurboRVB"

Kosuke Nakano

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
130 Views84 Downloads