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: Zenodo
Presentation

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, taking place from February 5 to 9, 2024, in Esch-sur-Alzette, Luxembourg.

The symposium focuses on the latest...Read more

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Presentation

QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes

Scemama, Anthony

...Read more

36 Views22 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...Read more

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Presentation

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

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

Thee QMC Hands-on Summer Workshop was held from 20 to 23 July 2022. 

The video recording of the event is avaialable here

Hands-on tutorials are available on the following links:

Read more

49 Views19 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...Read more

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Articles

Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer

Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula

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...Read more

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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...Read more

1 Views1 Downloads
Articles

Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo

Y. Huang, A. Faizan, M. Manzoor, J. Brndiar, L. Mitas, J. Fabian, I. Štich

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...Read more

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