Descrizione del progetto
La simulazione molecolare migliaia di volte più veloce accelererà l’innovazione
I modelli matematici ci permettono di simulare il comportamento di sistemi e processi complessi sulla base della nostra conoscenza delle regole fisiche e chimiche che ne governano le interazioni. Quando si tratta di sistemi molecolari nei materiali, gli scienziati devono considerare molte proprietà diverse per ogni singolo atomo o molecola, come tali proprietà vengono modificate dalle interazioni con milioni di altre molecole e il modo in cui, a loro volta, modulano tali interazioni. Insomma, la matematica può diventare intricata in termini di tempo e/o energia. Il progetto EMC2, finanziato dall’UE, riunisce esperti mondiali di matematica, chimica, fisica e informatica per migliorare esponenzialmente l’efficienza della simulazione molecolare, sostenendo la ricerca di base e le applicazioni in campi che vanno dalla fisica della materia condensata alle nanotecnologie.
Obiettivo
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.
Campo scientifico
Parole chiave
Programma(i)
Argomento(i)
Meccanismo di finanziamento
ERC-SyG - Synergy grantIstituzione ospitante
75006 Paris
Francia