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Nanoscale Quantum Simulations for Nanostructures and Advanced Materials

Final Report Summary - NANOQUANTA (Nanoscale Quantum Simulations for Nanostructures and Advanced Materials)

The project has completed its work with major achievements, integrating the research of ten European groups in the theory and simulation of excited electrons in matter. The European Theoretical Spectroscopy Facility (ETSF), which is now in full operation, interacting strongly with users in experimental science and industry, was a major objective of the network. NANOQUANTA has also achieved many significant scientific research results published in leading journals.

Training and career development for young researchers has been a high priority at both local and network-wide level, with our community of researchers now strongly integrated, not just at the strategic level of research groups, but also at the level of individual researchers. The network has achieved important developments in the field of code integration, code distribution, interoperability and user interfaces, all of which are crucial for both the networks own future research and the operation of the ETSF.

A major 'e-infrastructure' grant within the Seventh Framework Programme (FP7) for the continuation of the ETSF's user-facing operation has been successfully started, in addition to several smaller projects at national or regional level.

The network encompassed 150 scientists in 10 research teams, together with a small number of associate members who are former members of network groups continuing to work with us on NANOQUANTA work packages (WPs). Scientifically, the network employed a wide range of theoretical and computational methods to study electrons in nanostructures and materials and their interaction with light, particularly density-functional theory and many-body perturbation theory.

Over the course of NANOQUANTA, the ab initio theory of electron spectroscopy has been in rapid development and expansion internationally, and NANOQUANTA has made a very prominent contribution to this, both in terms of applications and in terms of development of the underlying theory and software. In many-body perturbation theory, our main techniques (the GW method for the one-particle spectral function and the BSE method for the optical absorption and EELS spectra) have moved from exotic theories being applied to simple prototype systems to powerful daily workhorses that can be applied to rather complex molecules, nanostructures and advanced materials. The other main technique used in NANOQUANTA, time-dependent density-functional theory (TDDFT), has burgeoned, with many successful applications to response functions, optical properties and time-dependent phenomena of all kinds.

The ETSF is a major achievement of the network. The ETSF aims to be the worldwide reference centre for the theory of spectroscopy in condensed matter. In addition to integrating leading research groups, its innovative feature is a new model for the interaction of theoretical research with the needs of experimental and industrial users, through regular calls for project proposals from those users. Over the course of NANOQUANTA, the ETSF has been created and has bloomed into a fully operational facility, including three successful calls for user projects, attracting over 100 proposals, with the necessary scientific, management, administrative and user-liaison support structures in place and highly developed.

The ETSF now has a formally designated central node, the Universite Catholique de Louvain in Louvain-la-Neuve, which brings with it substantial financial support for the user-facing operation of the ETSF from the UCL and the Walloon Region, including the establishment of a senior chief executive position and a further administrative position.

New ETSF associate nodes have been added. Further ETSF-related funding, including for permanent positions, has been applied for, and obtained, by individual ETSF nodes. An e-infrastructure project, funded by FP7, is in operation (2008-2010), and this is allowing the ETSF to continue and expand its service to users through regular calls for proposals. All this activity has been made possible by intense activity, including fortnightly ETSF administrative audio conferences.

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