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

36 Views12 Downloads
Presentation

QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes

Scemama, Anthony

...Read more

36 Views22 Downloads
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
Presentation

TREX Workshop: Code Tuning for the Exascale

Jalby, William; Valensi, Cédric; Blaas-Schenner, Claudia; Vialov, Ivan; Vysocký, Ondřej; Tomáš PANOC; Vavrik, Radim

The TREX project, in collaboration with the Austrian, Czech, and Slovak National Competence Centres for HPC, is hosting the "Code Tuning for the Exascale" workshop in Bratislava, Slovakia, from June 5th to 7th.

This workshop is specifically designed for code...Read more

169 Views89 Downloads
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
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
Presentation

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

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

The QMC Hands-on Summer Workshop was held from 20 to 23 June 2022. 

The video recording of the event is available here

Hands-on tutorials are available on the following links:

Read more

84 Views33 Downloads
Presentation

Dispersion interactions in exciton-localised states. Theory and applications to π − π* and n − π* excited states.

Michał Hapka; Katarzyna Pernal

Presentation on dispersion interactions in exciton-localized states given at the OpenMolcas developers' workshop, June 2022....Read more

17 Views13 Downloads
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