Publications

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 “T.. Read more

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

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

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

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

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

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

This deliverable documents the initial performance analysis results obtained for all 6 TREX flagship applications. The focus was, in particular, the scaling of the application and the ability to exploit parallelism at all the different levels of modern HPC .. Read more

We expect exascale machines to enable QMC applications on larger systems than those that can be treated today. This implies that systems will have larger numbers of electrons, and/or larger Configuration Interaction (CI) expansions. In this Work Package (WP.. Read more

In this first document, after a brief Introduction (Section 1), we are describing the rationale for QMCkl design guidelines (Section 2). In particular, objectives and general methodology will be highlighted. Then, more precise details on the methodology wil.. Read more

The TREX project is in the field of high-accuracy quantum chemical and materials simulations with a special focus on Quantum Monte Carlo (QMC) approaches to the solution of the quantum many-body problem at the heart of atomistic physics, chemistry, and mate.. Read more

There are three different Quantum Monte Carlo (QMC) codes in the Targeting REal chemical accuracy at the eXascale (TREX) Center of Excellence (CoE), TurboRVB, Champ, and QMC=Chem, each with its own strengths and weaknesses. Instead of optimizing the three c.. Read more

A report for the progress of this Work Package (WP) was made in month 6: D2.1 - Report on the first alpha release of the I/O library, ready for WP4. We recall in this section the key points of the developed library. 

The objectiv.. Read more

One of the main goals of the TREX project is the implementation of optimised libraries for QMC computation (QMCkl) and I/O for interoperability and synergic applications of TREX codes as well as for use by other software packages outside TREX. A key ingredi.. Read more

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, .. Read more

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. Managem.. Read more

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 Excelle.. Read more

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 (regu.. Read more

The website will also act as the main hub to connect with relevant TREX stakeholders and raise awareness around High Performance Computing (HPC), High-accuracy Quantum Chemistry and Materials Science, and Exascale Computing.

This document .. Read more

This document is therefore intended to report about the TREX Branding and Communication Kit, one of the first online tools developed to pursue an optimal development of the TREX brand and visual identity and to start spreading project recognition among rele.. Read more