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Nanoscale Quantum Simulations for Nanostructures and Advanced Materials

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Exciting results for excitation of nanostructures

Nanotechnology is concerned with engineering new functionalities into advanced materials and nanostructures the size of atoms or molecules. Improved design requires intricate understanding of the behaviour of these structures on an atomic or molecular scale (quantum behaviour) when excited by an electron or photon source, and EU-funded researchers recently made significant contributions to this understanding.

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The ‘Nanoscale quantum simulations for nanostructures and advanced materials’ (Nanoquanta) project was developed to create a Network of Excellence (NoE) integrating nanoscience experimental studies with quantum mechanical theory and computer simulation to study electronic and optical processes and thus further nanoscale functional design. The Nanoquanta consortium created the European Theoretical Spectroscopy Facility (ETSF) with a goal of becoming the world leader in electron spectroscopy or the study of the interaction of light with electrons in nanostructures and advanced materials. The ETSF is fully operational with a main office and several associate offices and significant financial support. The Nanoquanta network significantly advanced the application of two important theories, the many-body perturbation theory defining electron correlation in molecules and the time-dependent density-functional theory (TDDFT), another many-body formulation describing the properties of such systems in the presence of an electric or magnetic field. The former is now routinely applied to nanostructures and advanced materials and the latter to numerous time-dependent functions. The network thus employed numerous theoretical and computational methods to investigate the quantum interactions of light with electrons in nanostructures. The consortium significantly advanced the field’s state of the art with important software developments crucial to future research and development of nanostructures with enhanced functionalities. In addition, the established ETSF truly promises to be a leader in the field of theoretical spectroscopy, already having received a Seventh Framework Programme (FP7) grant and working on numerous other projects at the national and regional levels. In summary, the Nanoquanta project successfully combined expertise in the fields of quantum mechanics and nanoscience to advance important theories from prototype to widespread application, as well as establishing the increasingly active ETSF. Application of the outcomes offers the potential for significant advances in the variety and applicability of nano-structured devices in fields as diverse as environmental protection and medicine.

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