Quantum and Classical Molecular Simulations in Applied Physics

Proper descriptions of the physical and chemical properties of carbon nanomaterials require both large scale classical and hybrid quantum-classical simulations which can only be carried out in realistic systems containing millions of atoms taking advantage of the advent of GPU-based computations. At the Center we gather the necessary conditions to develop, test, and apply these new technologies to the fully atomistic description of a large family of nanostructures. In particular, we intend to investigate carbon nanotube forest and yarns, large-area graphene and graphyne, graphene-oxide sensors, graphene/graphyne-based hydrogen storage materials, and metal-organic frameworks (MOFs).

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