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Institute of Computing and Data Science

The institute of computing and data sciences (ISCD) is dedicated to exploring and developing the potential of computational and data-driven research and training across science, humanities and medicine at Sorbonne Université. The MAESTRO project aims at a conceptual and operational breakthrough in computational materials science, particularly in the study of materials for energy applications and storage. It will particularly focus on (i) building realistic models to control the growth of new phases at the solid-electrolyte interfaces in batteries applications; (ii) explore new knowledge on stochastic sampling in the optimization of the electronic wave function, and thus allow a better ab initio study of the problem;(iii) transpose the multi-scale approaches into highly efficient modular and portable high performance computing codes.


[1] France-Lanord, A., Pietrucci, F., Saitta, A. M., Tarascon, J. M., Grimaud, A., & Salanne, M. (2022). Chemical Decomposition of the TFSI Anion under Aqueous Basic Conditions. PRX Energy1(1), 013005.

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