Publications

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 will be given by walking through a detailed DGEMM example (Section 3). Finally, some preliminary performance results on a key QMCkl routine (JASTROW computation will be given). ...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 codes independently for exascale architectures, or re-writing a new monolithic code, our strategy is instead to design a new library, Quantum Monte Carlo kernel library (QMCkl), containing the state-of-the-art expertise in the implementation of specific kernels present in each of the three codes. ...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.  ...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 ingredient to successfully accomplish the above target is ensuring that the libraries do provide an improvement in terms of performance, and not at the expense of accuracy. Also, since development is an ongoing process, it is vital to be able to detect early on if a new update caused regressions, in terms of accuracy, performance or stability. ...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, and foster the use of supercomputers with energy-efficient accelerators (e.g., GPU) by means of state-of-the-art quantum Monte Carlo (QMC) codes, developed in Europe and internationally recognised as key algorithmic assets. ...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. Management activities will be monitored within Work Package 8. Some sections are reused from the original proposal. The Handbook is a living document in that it will be updated as required throughout the project should possible improvements be identified, or an unforeseen risk occurs. ...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 Excellence (CoE) (NECI, GammCor, Quantum Package, QMC=Chem, CHAMP, TurboRVB, QML). We expect this library to be also adopted by the community beyond the TREX CoE. ...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 (regular updates are envisaged in due course). ...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 is intended to present the TREX Web Platform (https://trex-coe.eu) and the plan for its evolution over the three years of the project. ...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 relevant stakeholder groups while unifying the style of the communication revolving around the project. ...Read more