Browsing by Author "Putrino, Anna"

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    Ab-initio Raman spectra of anharmonic and disordered systems
    (2000) Putrino, Anna; Parrinello, Michele (Prof. Dr.)
    In this thesis work, a new method for computing Raman spectra of anharmonic and disordered systems through an ab-initio density functional perturbation theory approach is presented. The method combines ab-initio molecular dynamics with the generalization of density functional perturbation theory to non-hamiltonian perturbations. The formalism uses the description of the position operator in periodic systems in terms of Berry phase. The method is implemented in the context of a density functional theory pseudopotential approach with a basis set of plane waves. The results are in good agreement with experiment.