Project description
Molecular simulation thousands of times faster will accelerate innovation
Mathematical models enable us to simulate the behaviours of complex systems and processes based on our knowledge of the physical and chemical rules that govern their interactions. When it comes to molecular systems in materials, scientists must consider many different properties for each individual atom or molecule and then how those are modified by and modulate interactions with millions of other molecules. In short, the mathematics can become intractable in terms of time and/or energy. The EU-funded EMC2 project brings together global experts in mathematics, chemistry, physics and computer science to exponentially enhance molecular simulation efficiency, supporting basic research and applications in fields from condensed matter physics to nanotechnology.
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.
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Funding Scheme
ERC-SyG - Synergy grantHost institution
75006 Paris
France