Obiettivo 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. Campo scientifico natural sciencesbiological sciencesbiochemistrybiomoleculesproteinsprotein foldingnatural sciencesbiological sciencesbiophysicsnatural sciencesearth and related environmental sciencesgeophysicsnatural sciencesmathematicsapplied mathematicsmathematical modelnatural sciencescomputer and information sciencesartificial intelligencecomputational intelligence Programma(i) 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) Argomento(i) ERC-AG-PE4 - ERC Advanced Grant - Physical and Analytical Chemical sciences Invito a presentare proposte ERC-2009-AdG Vedi altri progetti per questo bando Meccanismo di finanziamento ERC-AG - ERC Advanced Grant Istituzione ospitante UNIVERSITA DELLA SVIZZERA ITALIANA Contributo UE € 2 499 600,00 Indirizzo VIA GIUSEPPE BUFFI 13 6900 Lugano Svizzera Mostra sulla mappa Regione Schweiz/Suisse/Svizzera Ticino Ticino Tipo di attività Higher or Secondary Education Establishments Ricercatore principale Michele Parrinello (Prof.) Contatto amministrativo Paola Colferai (Ms.) Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Costo totale Nessun dato Beneficiari (1) Classifica in ordine alfabetico Classifica per Contributo UE Espandi tutto Riduci tutto UNIVERSITA DELLA SVIZZERA ITALIANA Svizzera Contributo UE € 2 499 600,00 Indirizzo VIA GIUSEPPE BUFFI 13 6900 Lugano Mostra sulla mappa Regione Schweiz/Suisse/Svizzera Ticino Ticino Tipo di attività Higher or Secondary Education Establishments Ricercatore principale Michele Parrinello (Prof.) Contatto amministrativo Paola Colferai (Ms.) Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Costo totale Nessun dato