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.


TREX Symposium: Bridging Quantum Monte Carlo and High-Performance Simulations

Filippi, Claudia; Scemama, Anthony; Casula, Michele; Rupp, Matthias; Alavi, Ali; Jalby, William; Auweter, Axel; Hapka, Michał; Stich, Ivan; Nakano, Kosuke

The TREX Center of Excellence in Exascale Computing organises the "Bridging Quantum Monte Carlo and High-Performance Simulations" Symposium, took place from February 5 to 9, 2024, in Esch-sur-Alzette, Luxembourg. ...Read more
109 Views153 Downloads
Project deliverable

D5.4 – Datasets made available for benchmarking and ML modelling

Pernal, Katarzyna; Casula, Michele; Rupp, Matthias; Hapka, Michal

This report documents the creation of four datasets for modelling and benchmarking computational methods. They are dedicated to further investigations of systems, which have been used for demonstrations in work package (WP) 5, i.e. hydrogen under pressure, protonated water hexamer and molecular interactions in excited-state organic dimers. The datasets have been developed in the groups of Michele Casula (CNRS), Matthias Rupp (LIST), Kasia Pernal (TUL), and Michal Hapka (University of Warsaw). ...Read more
27 Views4 Downloads
Project deliverable

D5.2 – Report on machine learning results delivered for water systems

Rupp, Matthias; Casula, Michele

The TREX EU Centre of Excellence investigates implementations of Quantum Monte Carlo (QMC) calculations optimized for exascale high-performance computing. These calculations are high-accuracy quantum-chemical and materials simulations that are inherently parallelizable and computationally demanding. Thus, they are uniquely positioned to utilize and explore the upcoming exascale supercomputer architectures. TREX focuses on the development and promotion of an open-source, high-performance software platform of inter-operable flagship codes and exascale-ready libraries. ...Read more
22 Views3 Downloads
Project deliverable

D3.5 – Report on the reduction of numerical precision for computation and I/O

de Oliveira Castro, Pablo; Coppens, Francois; Delval, Aur´elien; Petit, Eric

This deliverable adresses the critical concern of floating-point accuracy in numerical simulations and computation-intensive codes, emphasizing the need for early detection and resolution of numerical bugs. It introduces Verificarlo-CI, a continuous integration workflow that monitors and optimizes numerical accuracy during code development within QMCkl. It also details the design of optimized versions of Sherman-Morrison-Woodbury (SMWB) kernels and show they achieve a good tradeoff between accuracy and performance. The report also explores the benefits of mixed precision in the CHAMP code. ...Read more
27 Views3 Downloads
Project deliverable

D7.4 – Communication, dissemination, and stakeholders engagement interim report, and user uptake updates

Pittonet, Sara; Abergas-Arteza, Julie; Mariani, Jacopo; Abrusci, Gianfranco; Stich, Ivan; Sorella, Sandro

The document is a direct output of WP7 whose key role in the project is to raise awareness about project results, disseminate major outputs, and engage key stakeholders. The aim of this document is twofold: ...Read more
27 Views19 Downloads
Project deliverable

D1.4 – Report on final release of open-source human-readable implementation of the libraries

Scemama, Anthony

The QMCkl library represents a significant advancement in the field of quantum chemistry, particularly in Quantum Monte Carlo (QMC) simulations. Distributed under the 3-clause BSD license, the library aims for broad adoption across both academic and commercial platforms by offering a permissive opensource licensing model. The development methodology of QMCkl is rooted in literate programming principles, ensuring a seamless integration of documentation and code. The library’s API is designed in C, ensuring cross-language compatibility and universal adaptability. ...Read more
25 Views6 Downloads
Project deliverable

D2.6 – Report on Final Release of TREX Platform with Interoperable Flagship Codes

Scemama, Anthony; Filippi, Claudia; Shinde, Ravindra; Landinez Borda, Edgar; Nakano, Kousuke; Kohulák, Ot(t)o; Hapka, Michal; Pernal, Katarzyna; Alavi, Ali; Lopez Rios, Pablo

The TREX project is a collaborative initiative aimed at enhancing Quantum Monte Carlo (QMC) simulations by developing and optimizing flagship codes tailored for exascale computing. This report provides a comprehensive overview of the advancements and achievements under Work Package (WP)2, Code Modularization and Interfacing, and highlights its essential role in accomplishing the TREX project’s primary objectives. The TREX project focuses on three key goals: ...Read more
32 Views3 Downloads

QMC Hands-on Summer Workshop 20-23 June 2022 Presentations

Filippi, Claudia; Ravindra, Shinde; Scemama, Anthony; Chilkuri, Vijay Gopal; Nakano, Kosuke

The QMC Hands-on Summer Workshop was held from 20 to 23 June 2022.  The video recording of the event is available here.  Hands-on tutorials are available on the following links: ...Read more
161 Views88 Downloads

QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes

Scemama, Anthony

53 Views31 Downloads

The TREXIO file format and library

Scemama, Anthony

Within the "Targeting REal chemical accuracy at the eXascale" (TREX) European center of excellence, we are building a file format and library to help inter-operability between quantum chemistry codes, and also to help the reproducibility of calculations. This is a tedious task because the codes have different conventions such as the normalization of the basis, the ordering of atomic orbitals, the phase factors in the CI coefficients, etc... We propose a file format in which these conventions are well defined, ...Read more
54 Views32 Downloads