Objective Generating knowledge about new materials and obtaining insight in their properties at the nanoscale level are highly relevant to the scientific objectives of the EU. Here, I propose to advance the current state of the art in atomistic modeling of complex systems. I aim at providing and establishing new tools that will allow for the description of large multi-component/multi-phase systems at experimental temperature and pressure with predictive power and controlled error. Generality and ease of use will be key. Building upon my experience, I have identified two clear needs that I will address. One need is a capable implementation, i.e. suitable for large condensed phase systems, of electronic structure theories that go beyond traditional DFT. Powerful linear scaling methods with excess accuracy are essential to validate, on the complex systems themselves, the use of DFT. The second need is an automatic approach for extracting empirical models from raw electronic structure data. Empirical methods are essential to perform simulations that are multiscale in time, space, and accuracy. This automatic approach must be able to generate models beyond the intuition and patience of an individual scientist using advanced optimization methods such as genetic algorithms or neural networks. Models must have a built-in estimate of their quality. The latter feature will allow for enhancing/correcting these empirical approaches automatically with first principles calculations whenever necessary. Massively parallel computing will be the enabling technology. In line with my track record, I will establish these new methods by demonstrating their potential through challenging applications. Example applications will be in diverse fields, including sustainable energy production, catalysis, environment and health. By making these tools freely and openly available to both academia and industry the benefit for the community as a whole will be significant. Fields of science engineering and technologyenvironmental engineeringenergy and fuelsrenewable energynatural scienceschemical sciencescatalysisnatural 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) Topic(s) ERC-SG-PE4 - ERC Starting Grant - Physical and Analytical Chemical sciences Call for proposal ERC-2011-StG_20101014 See other projects for this call Funding Scheme ERC-SG - ERC Starting Grant Coordinator EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH Address Raemistrasse 101 8092 Zuerich Switzerland See on map Region Schweiz/Suisse/Svizzera Zürich Zürich Activity type Higher or Secondary Education Establishments Administrative Contact Joost Herman Bart Vande Vondele (Prof.) Principal investigator Joost Herman Bert Vandevondele (Dr.) Links Contact the organisation Opens in new window Website Opens in new window EU contribution No data Beneficiaries (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH Switzerland EU contribution € 1 728 576,00 Address Raemistrasse 101 8092 Zuerich See on map Region Schweiz/Suisse/Svizzera Zürich Zürich Activity type Higher or Secondary Education Establishments Administrative Contact Joost Herman Bart Vande Vondele (Prof.) Principal investigator Joost Herman Bert Vandevondele (Dr.) Links Contact the organisation Opens in new window Website Opens in new window Other funding No data
