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
Articles

Ultra-fast interpretable machine-learning potentials

Stephen R. Xie, Matthias Rupp, Richard G. Hennig

Project deliverable

D2.2 – Report on the final release of the I/O library.

Scemama, Anthony

A report for the progress of this Work Package (WP) was made in month 6: D2.1 - Report on the first alpha release of the I/O library, ready for WP4. We recall in this section the key points of the developed library. 

The objective of the TREX Input/Output...Read more

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Project deliverable

D2.3 – Benchmark data for domain-specific and non-regression performance tests

Valensi, Cédric

One of the main goals of the TREX project is the implementation of optimised libraries for QMC computation (QMCkl) and I/O for interoperability and synergic applications of TREX codes as well as for use by other software packages outside TREX. A key ingredient...Read more

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Reports

TREX featured at the ETP4HPC Handbook 2021

  The 2021 edition of the ETP4HPC Handbook of HPC projects is available.

This 2021 issue is bigger than ever, listing 68 ongoing projects (and 34 more finalised projects are referenced). This Handbook aims to provide a comprehensive overview of all projects

Read more
Articles

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni

Articles

Range-separated multiconfigurational density functional theory methods

Katarzyna Pernal, Michał Hapka

Articles

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Dirk Bakowies, O. Anatole von Lilienfeld

Presentation

TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations

Scemama, Anthony; de Oliveira Castro, Pablo; Valensi, Cedric; Jalby, William

    TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations                                                                                                         


    The TREX[1] European Center of Excellence focuses on high...Read more

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Articles

Probing anharmonic phonons by quantum correlators: A path integral approach

Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, Michele Casula

Articles

Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama