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

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...Read more

32 Views25 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).

We present here the software development strategy and the current achievements of the European Centre of Excellence “Targeting Real chemical...Read more

56 Views35 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

86 Views45 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...Read more

62 Views32 Downloads
Articles

Quantum phase diagram of high-pressure hydrogen

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

Articles

Principal Deuterium Hugoniot via Quantum Monte Carlo and Δ-learning

Giacomo Tenti, Andrea Tirelli, Kousuke Nakano, Michele Casula, Sandro Sorella

Articles

Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in ab initio Systems

Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier, Pablo López Ríos, Daniel Kats, Thomas Schraivogel, Ali Alavi

Articles

Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization

Stuart Shepard, Ramón L. Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi

Articles

High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations

Maria Hellgren, Damian Contant, Thomas Pitts, Michele Casula

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...Read more

57 Views35 Downloads