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Conference object . 2022
License: CC BY
Data sources: Datacite
ZENODO
Conference object . 2022
License: CC BY
Data sources: Datacite
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Libraries developed in the TREX Center of Excellence - poster presented at the CECAM Workshop 2022

Authors: Anthony Scemama; William Jalby; Vijay Gopal Chilkuri; Evgeny Posenitskiy; Pablo de Oliveira Castro; Cedric Valensi;

Libraries developed in the TREX Center of Excellence - poster presented at the CECAM Workshop 2022

Abstract

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 particularly well adapted to exascale architectures. Our ambition is to help the community take advantage of exascale machines through the use of our HPC software. We will review the presentation progress along the three following axes: TREXIO: A common I/O library and file format for easily exchanging data between applications, facilitating high-throughput computing workflows, QMCkl: A library of computational kernels specific to QMC applications written together by QMC and HPC experts, taking advantage of both CPUs and GPUs, An integrated workflow including performance analysis (MAQAO) and numerical accuracy measurements (Verificarlo) is to be used for the development of QMC kernels and more generally for improving the applications. In particular, we plan to identify the best performance usage of QMCkl and also to adjust the performance with numerical precision requirements. Visit the TREX website and learn more about the TREX Libraries at www.trex-coe.eu/trex-quantum-chemistry-libraries

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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