Objectif Atomistic computer simulation has established itself as one of the most important methodologies in modern science, its impact being felt in areas as diverse as physics, chemistry, geophysics, materials science and biophysics, to name but a few. Yet in spite of great progress in computer power and algorithms, we are still not able to simulate such important phenomena as nucleation, phase transitions or protein folding. The purpose of this proposal is to strongly push back the limits of length, time scale and accuracy of present-day methods, greatly enhancing the scope of atomistic simulations. We expect the impact of a successful outcome of this proposal to revolutionize the field. We shall make use of three technical innovations: an extension of Langevin-type equations to include correlated (colored) noise; the use of h-matrices to speed up electronic structure calculations; and an intelligent use of neural networks. Our strategy will be complex. We plan to speed up ab-initio molecular dynamics calculations considerably and also to generate new and highly accurate effective potentials based on electronic structure calculations. A large part of our effort will be devoted to the time scale problem. In this respect we shall improve metadynamics so that its implementation becomes as general and as automatic as possible, and we shall also introduce methods for reconstructing the real dynamics from metadynamics. Finally, highly innovative and powerful sampling methods based on specially designed colored noise Langevin equations will be developed. Champ scientifique natural sciencesbiological sciencesbiochemistrybiomoleculesproteinsprotein foldingnatural sciencesbiological sciencesbiophysicsnatural sciencesearth and related environmental sciencesgeophysicsnatural sciencesmathematicsapplied mathematicsmathematical modelnatural sciencescomputer and information sciencesartificial intelligencecomputational intelligence Programme(s) FP7-IDEAS-ERC - Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Thème(s) ERC-AG-PE4 - ERC Advanced Grant - Physical and Analytical Chemical sciences Appel à propositions ERC-2009-AdG Voir d’autres projets de cet appel Régime de financement ERC-AG - ERC Advanced Grant Institution d’accueil UNIVERSITA DELLA SVIZZERA ITALIANA Contribution de l’UE € 2 499 600,00 Adresse VIA GIUSEPPE BUFFI 13 6900 Lugano Suisse Voir sur la carte Région Schweiz/Suisse/Svizzera Ticino Ticino Type d’activité Higher or Secondary Education Establishments Chercheur principal Michele Parrinello (Prof.) Contact administratif Paola Colferai (Ms.) Liens Contacter l’organisation Opens in new window Site web Opens in new window Coût total Aucune donnée Bénéficiaires (1) Trier par ordre alphabétique Trier par contribution de l’UE Tout développer Tout réduire UNIVERSITA DELLA SVIZZERA ITALIANA Suisse Contribution de l’UE € 2 499 600,00 Adresse VIA GIUSEPPE BUFFI 13 6900 Lugano Voir sur la carte Région Schweiz/Suisse/Svizzera Ticino Ticino Type d’activité Higher or Secondary Education Establishments Chercheur principal Michele Parrinello (Prof.) Contact administratif Paola Colferai (Ms.) Liens Contacter l’organisation Opens in new window Site web Opens in new window Coût total Aucune donnée
