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Electronic structure and atomistic modelisation

Several IRAMIS teams are involved in calculations of the electronic structure (ab-initio , tight binding, Hückel methods, etc...) and more generally in the modeling of matter at the atomic scale, which also includes more phenomenological methods (empirical potentials, model Hamiltonians, etc...) These modeling tools are mainly developed and used in physics (spectroscopy, transport, magnetism), chemistry (reactivity, dynamics) and for the study of materials (diffusion, growth, defects).

Electronic structure and atomistic modelisation

 

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