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Francesco Mercuri



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Our research interests focus on the modelling of complex systems in chemistry, physics and materials science through the application of advanced computational techniques. These investigations are mainly targeted to the study of systems and materials for hi-tech devices (organic nanoelectronics, low-dimensional carbon and inorganic nanostructures, functionalized surfaces and interfaces, nanostructured biomaterials). To this end we apply multi-scale advanced computational methods, including atomistic simulations (electronic structure calculations, density functional theory, molecular dynamics and Car-Parrinello), coarse-grained, Monte-Carlo and device modelling techniques, as well as artificial intelligence methods (machine learning, deep learning) in the context of complex systems simulations.

The goal of our research is to provide realistic models of complex systems, such as advanced devices, in terms of properties of their basic constituents at different scales. The detailed understanding of materials at the molecular and nanoscaleand the extension toward the mesoscopic and macroscopic scale allows the rationalization and prediction of the properties of complex systems and the optimization and design of novel materials and devices with targeted properties.

The intrinsic complexity of the systems under investigation and the need for quantitative and accurate simulations require numerically intensive modeling techniques. Therefore, a basic ingredient of our research is the exploitation of advanced computing platforms through the development and implementation of efficient simulation strategies on high-performance computing infrastructures.

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Grants for short-term visits (3-13 weeks) are available within the HPC-Europa3 consortium for research projects in the field of computational materials science and computational nanotechnology. The HPC-Europa consortium provides full support of travel and living expenses and grants computing time on high-performance infrastructures for the whole duration of the visit. Please contact me for applications and further information.

Are you interested in joining us? Applications at the under-graduate, post-graduate (PhD positions) and post-doctoral levels (Italian: tesi di laurea, tirocini, dottorato di ricerca, attivita' post-dottorale), to carry out research in our team, are welcome! Enquiries are encouraged preferably from applicants with a background in numerical simulations in materials science and/or with experience in programming and familiarity with the Unix/Linux operating systems. Please contact me for applications and further information.