Valérie VALLET and Andre SEVERO PEREIRA GOMES, PCMT team, are among the co-principal researchers of the INCITE project: PRECISE.
Valérie VALLET, Research director and co-manager of the PCMT team, and Andre SEVERO PEREIRA GOMES, CNRS Researcher within the PCMT team, are among the co-principal researchers of the INCITE project: "PRECISE: Predictive electronic structure modeling of heavy elements ” (http://www.doeleadershipcomputing.org/wp-content/uploads/2020INCITEFactSheets_rev.pdf))
They obtained a very consequent allocation of computing resources on the SUMMIT supercomputer, the most powerful in the world today, at the Oak Ridge National Laboratory (ORNL, USA) (https://www.olcf.ornl.gov/summit/).
This project will make it possible to study frontier aspects of the physics and chemistry of molecules containing one or more heavy (actinides, lanthanides) and super heavy elements (beyond element 103 in the periodic table) with methods which take into account effects of relativity and electronic correlation very precisely.
Cela se fait à travers de l’utilisation d’un nouveau code couplé cluster (exacorr) en cour de développement depuis quelques années en collaboration avec la Vrije Universiteit Amsterdam (VU), l’University of Southern Denmark (SDU) et l’ORNL (https://www.olcf.ornl.gov/caar/summit-caar/dirac/) capable d’exploiter de façon très efficace des supercalculateurs de dernière génération ayant une architecture hybride (CPU/GPU).
This is done through the use of a new coupled cluster code (exacorr) which has been under development for a few years in collaboration with the Vrije Universiteit Amsterdam (VU), l’University of Southern Denmark (SDU) and ORNL (https://www.olcf.ornl.gov/caar/summit-caar/dirac/), and which is capable of efficiently exploiting the latest generation, hybrid architecture (CPU / GPU) supercomputers.
This code is also part of the DIRAC code (http://diracprogram.org/), the latest version of which appeared last December is open access (https://zenodo.org/record/3572669#.XlqtHJNKh24) and of which Andre SEVERO PEREIRA GOMES is one of the authors. An article describing DIRAC is in press and available here: https://arxiv.org/abs/2002.06121
This allocation of computing resources is equivalent to 400,000 hours for 2020, which corresponds to approximately 2.3 billion dollars, according to estimates provided by the ORNL.
PRECISE will also benefit from the developments to be carried out in Amsterdam from March.