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

The TREXIO file format and library

Anthony Scemama

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...Read more

79 Views74 Downloads
Project deliverable

D3.3 – Initial report on the performance characteristics on relevant hardware for upcoming supercomputers

Pleiter, Dirk

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...Read more

38 Views21 Downloads
Articles

Optimization of large determinant expansions in quantum Monte Carlo

Abdallah Ammar, Emmanuel Giner, Anthony Scemama

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:

  • It gives an overview of the implementation plan to
Read more

1 Views1 Downloads
Project deliverable

D3.2 – Initial public release of high-performance software components

Jalby, William

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...Read more

58 Views22 Downloads
Project deliverable

D4.2 – Report on algorithms for exascale robustness (fault tolerance and large-scale communications) in QMC flagship codes

Alavi, Ali

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)...Read more

50 Views32 Downloads
Project deliverable

D2.4 – Report on pre-release of an integrated platform with inter-operable Open Source flagship codes, including the I/O and, gradually, the QMCkl libraries

Sorella, Sandro

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...Read more

39 Views19 Downloads
Articles

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula

Articles

Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis

Piotr H. Kowalski, Agnieszka Krzemińska, Katarzyna Pernal, Ewa Pastorczak

Articles

Quantum phase diagram of high-pressure hydrogen

Lorenzo Monacelli, Michele Casula, Kosuke Nakano, Sandro Sorella, Francesco Mauri