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Francesco Mercuri



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Our research interests focus on the modeling 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 advanced organic and hybrid devices in nanoelectronics (organic light-emitting devices, transistors), low-dimensional carbon and inorganic nanostructures (carbon nanotubes, graphene), functionalized surfaces and interfaces, nanostructured biomaterials, as well as basic phenomena (electronic structure, spectroscopy) in condensed matter. To this end we apply multi-scale advanced computational methods ranging from atomistic simulations (electronic structure calculations, density functional theory, molecular dynamics and Car-Parrinello) to coarse-grained, Monte-Carlo and device modeling techniques.

The final goal of our research is the analysis of complex systems, such as advanced devices, in terms of structural, electronic and dynamical properties of their basic constituents (atoms, molecules, crystals, nanoaggregates, etc.). The detailed understanding of materials at the atomistic and molecular level and 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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We examine applications to join the group, at the under-graduate, post-graduate (PhD positions) and post-doctoral levels (Italian: tesi di laurea, dottorato di ricerca, attivita' post-dottorale), to carry out research in the modeling of nanostructured devices. Enquiries are encouraged from applicants with a strong background in numerical simulation techniques in materials science (ab-initio, density functional theory, molecular dynamics, device simulation) and with experience in programming (Fortran, C/C++, parallel programming) and familiarity with the Unix/Linux operating systems. Please contact me for applications and further information.