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From material science to astrophysics with electronic structure calculations
I will present novel theoretical and computational methods and state-of-the-art techniques in electronic structure theory for treating the ground and excited state dynamics of a variety of carbon-based structures, notably carbon nanotubes and graphene. My guiding principle will be to provide a solid theoretical interpretation to a number of exper-imental data via the multichannel scattering theory, shedding light on the electronic, optical and thermodynamical properties of systems mainly related, but not limited to, materials science. In particular, I will investigate the processes leading to the room-temperature epitaxy of silicon carbide (SiC) nano-crystals and, possibly, graphene by supersonic molecular beam epitaxy technique.
While these methods have been initially devised for this scope, their applicability, notably the treatment of the excited and continuum states through multichannel formalism, is totally general and can be applied to describe several different experiments, performed with apparently distant techniques. Within this framework, thus, the calculation of the spectral lineshapes measured by XPS, Auger, NEXAFS, and EEL spectroscopy can be reconciled on the same theoretical grounds with the investigation of the properties of ultra-cold Fermi gases at unitarity, or of the electronic capture in ultra-hot plasma found in stellar environments.