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

Extension of selected configuration interaction for transcorrelated methods

Abdallah Ammar, Anthony Scemama, Emmanuel Giner

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 accurate and...Read more

89 Views46 Downloads
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 involves many...Read more

117 Views77 Downloads
Project deliverable

D6.2 – First report on the status of organisation of training events and activities, including validation surveys. V1.0

Stich, Ivan

The current document D6.2 describes and details the structure of the training and education strategy and the plans of the events that have taken place at the time of writing and those planned for the remaining project lifetime. Various criteria are used to...Read more

43 Views30 Downloads
Reports

TREX QMC Hands-on Summer Workshop: Post Event Report

The QMC Hands-on Summer Workshop saw 21 PhD and Masters students from Europe and beyond get a unique insight into the world of QMC and meet some of the world’s leading experts in the field.

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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-throughput...Read more

78 Views29 Downloads
Articles

High-pressure hydrogen by machine learning and quantum Monte Carlo

Andrea Tirelli, Giacomo Tenti, Kousuke Nakano, Sandro Sorella

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