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
10Oct2022
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 partic.. Read more

19 Views15 Downloads
23Sep2022
Poster

Leveraging stochastic electronic structure methods at the exascale

Edgar Landinez Borda; Gianfranco Abrusci; Ali Alavi; Vijay Gopal Chilkuri; François Coppens; Claudia Filippi; A. Delval; Michal Hapka; M. Hoffer; William Jalby; Pablo Lopez Rios; Kosuke Nakano; Pablo de Oliveira Castro; R. Panades; Kasia Pernal; Evgeny Posenitskiy; Ravindra Shinde; Adam Sokół; Sandro Sorella; Anthony Scemama

The poster was presented at the Psi-k 2022 conference, August 22-25.

The poster presetns the software development strategy and the current achievements of the European Centre of Excellence “Targeting Real chemical accuracy at the EXascale&rdqu.. Read more

23 Views14 Downloads
23Sep2022
Poster

Championing stochastic electronic structure methods with CHAMP

Ravindra Shinde; Edgar Landinez; Stuart Shepard; Alice Cuzzocrea; Anthony Scemama; Claudia Filippi

The poster was presented at the Psi-k 2022 conference, August 22-25.

We present the recent progress in developing a high-performance and user-friendly program suite – the Cornell-Holland Ab-initio Materials Package (CHAMP) -- for performing ac.. Read more

24 Views16 Downloads
23Sep2022
Poster

TurboGenius: A python suite for implementing workflows with ab initio quantum Monte Carlo code "TurboRVB"

Kosuke Nakano

The poster was presented at the Psi-k 2022 conference, August 22-25.

Kosuke Nakano, Scuola Internazionale Superiore di Studi Avanzati (SISSA), Japan Advanced Institute of Science and Technology (JAIST)

Ab initio quantum Monte Carlo study inv.. Read more

24 Views17 Downloads
12Jul2022
Poster

TREX at TERATEC 2022: Enabling the community codes for stochastic quantum chemical simulations at he exascale

Axel Auweter; Michele Casula; William Jalby; Sara Pittonet; Jean-Marc Denis; Romain Dolbeau; Marie-Ann Garigue; Craig Prunty

The poster was presented at Teratec 2022, June 14-15.

Computers can perform extremely fast calculations which would take human beings years to accomplish, accelerating innovation to unprecedented levels. High-performance computing (HPC) and high-thr.. Read more

18 Views13 Downloads
23Nov2021
Poster

TREX Targeting REal Accuracy at eXascale

Affinito, Fabio

In order to compete in the demanding rush in high-precision quantum chemical simulation methods, the TREX Center of Excellence (CoE) federates European scientists, High Performance Computing (HPC) stakeholders, and SMEs to develop and apply high-performance.. Read more

59 Views45 Downloads