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Recent experimental and theoretical works have demonstrated that quantum mechanical effects play an important role in materials design of some novel nano-plasmonic materials. In this work, electronic structure calculations are used to study these effects for the optical properties of metal nanostructures and small flakes of graphene. Their optical response is shown to depend on their exact atomic...
ERKALE is a novel software program for computing X‐ray properties, such as ground‐state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at Hartree–Fock or density‐functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange‐correlation functionals...
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