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

Localization versus inhomogeneous superfluidity: Submonolayer 4He on fluorographene, hexagonal boron nitride, and graphene

Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto

Presentation

Library development within TREX

Anthony Scemama

Presentation of:

- TREX

- QMCkl

- TREXIO...Read more

91 Views89 Downloads
Presentation

Guidelines for improving the performance of computer programs

Anthony Scemama

Webinar organized by Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille.

The technological evolution of computer hardware is such that gaining performance in computer codes has become increasingly difficult over the last 20 years. I will...Read more

108 Views131 Downloads
Project deliverable

D7.3 – Communication, dissemination, and stakeholders engagement strategy and plan V1.0

Abergas-Arteza, Julie

The main goal of the TREX Centre of Excellence (CoE) is to enable the community codes for stochastic quantum chemical simulations to successfully exploit the most advanced European computing facilities, i.e., the EuroHPC pre-exascale and exascale machines, and...Read more

57 Views30 Downloads
Project deliverable

D8.1 - Project handbook

Filippi, Claudia; Beerens, Jan

This Project Handbook describes how the management procedures and processes are defined and implemented within the TREX project. This includes the CoE governance structure and associated infrastructure, as well as the project operational guidelines. Management...Read more

53 Views29 Downloads
Project deliverable

D2.1 – Report on a first alpha release of the I/O library, ready for WP4

Sorella, Sandro; Scemama, Anthony

We build a library to help inter-operability between codes in the field of quantum chemistry, primarily focused on enabling the communication of data between the flagship codes of the Targeting REal chemical accuracy at the eXascale (TREX) Center of Excellence...Read more

58 Views31 Downloads
Articles

Spin-adapted selected configuration interaction in a determinant basis

Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama

Articles

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld

Project deliverable

D6.1 – Training and Education Strategy and Plan V1.0

Dubecky, Matus

The current document D6.1 describes the structure and details of the training and education strategy and the plans for the events that will take place during the TREX project lifetime. The details included are the best available at the time of writing (regular...Read more

36 Views23 Downloads
Articles

Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning

Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld