Projektbeschreibung
Tausendfach schnellere molekulare Simulationen zur Beschleunigung von Innovationen
Mathematische Modelle ermöglichen es uns, das Verhalten komplexer Systeme und Vorgänge anhand unseres Wissens über die physikalischen und chemischen Regeln, die ihre Interaktionen bestimmen, zu simulieren. Was molekulare Systeme in Materialien angeht, müssen Wissenschaftlerinnen und Wissenschaftler für jedes einzelne Atom oder Molekül viele verschiedene Eigenschaften berücksichtigen und dann einkalkulieren, wie diese Eigenschaften von den Interaktionen mit Millionen anderer Moleküle verändert werden beziehungsweise wie sie sich auf diese Interaktionen auswirken. Kurz gesagt kann dies wegen des damit verbundenen Zeit- und Energieaufwands zu einer unlösbaren mathematischen Aufgabe werden. Das EU-finanzierte Projekt EMC2 bringt globale Expertinnen und Experten aus der Mathematik, Chemie, Physik und Informatik an einen Tisch, um die Effizienz molekularer Simulationen exponentiell zu steigern. Dies kommt der Grundlagenforschung und Anwendungen in den Bereichen von der Physik kondensierter Materie bis hin zur Nanotechnologie zugute.
Ziel
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.
Wissenschaftliches Gebiet
Schlüsselbegriffe
Programm/Programme
Thema/Themen
Finanzierungsplan
ERC-SyG - Synergy grantGastgebende Einrichtung
75006 Paris
Frankreich