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Extreme-scale Mathematically-based Computational Chemistry

Objective

Molecular simulation has become an instrumental tool in chemistry, condensed matter physics, molecular biology, materials science, and nanosciences. It will allow to propose de novo design of e.g. new drugs or materials provided that the efficiency of underlying software is accelerated by several orders of magnitude.

The ambition of the EMC2 project is to achieve scientific breakthroughs in this field by gathering the expertise of a multidisciplinary community at the interfaces of four disciplines: mathematics, chemistry, physics, and computer science. It is motivated by the twofold observation that, i) building upon our collaborative work, we have recently been able to gain efficiency factors of up to 3 orders of magnitude for polarizable molecular dynamics in solution of multi-million atom systems, but this is not enough since ii) even larger or more complex systems of major practical interest (such as solvated biosystems or molecules with strongly-correlated electrons) are currently mostly intractable in reasonable clock time. The only way to further improve the efficiency of the solvers, while preserving accuracy, is to develop physically and chemically sound models, mathematically certified and numerically efficient algorithms, and implement them in a robust and scalable way on various architectures (from standard academic or industrial clusters to emerging heterogeneous and exascale architectures).

EMC2 has no equivalent in the world: there is nowhere such a critical number of interdisciplinary researchers already collaborating with the required track records to address this challenge. Under the leadership of the 4 PIs, supported by highly recognized teams from three major institutions in the Paris area, EMC2 will develop disruptive methodological approaches and publicly available simulation tools, and apply them to challenging molecular systems. The project will strongly strengthen the local teams and their synergy enabling decisive progress in the field.

Call for proposal

ERC-2018-SyG
See other projects for this call

Funding Scheme

ERC-SyG - Synergy grant

Host institution

SORBONNE UNIVERSITE
Address
21 Rue De L'ecole De Medecine
75006 Paris
France
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 5 632 192

Beneficiaries (3)

SORBONNE UNIVERSITE
France
EU contribution
€ 5 632 192
Address
21 Rue De L'ecole De Medecine
75006 Paris
Activity type
Higher or Secondary Education Establishments
INSTITUT NATIONAL DE RECHERCHE ENINFORMATIQUE ET AUTOMATIQUE
France
EU contribution
€ 2 226 511
Address
Domaine De Voluceau Rocquencourt
78153 Le Chesnay Cedex
Activity type
Research Organisations
ECOLE NATIONALE DES PONTS ET CHAUSSEES
France
EU contribution
€ 2 133 294
Address
Avenue Blaise Pascal-cite Descartes-champs-sur-marne 6-8
77455 Marne La Vallee Cedex 2
Activity type
Higher or Secondary Education Establishments