Computation of electron energy loss spectra by an iterative method

A method is presented to compute the dielectric function for extended systems using linear response time dependent density functional theory. Localized basis functions with finite support are used to expand both eigenstates and response functions. The electron energy loss function is directly obtained by an iterative Krylov subspace method. We apply our method to graphene and silicon and compare it to plane wave based approaches. Finally, we compute electron energy loss spectrum of C 60 crystal to demonstrate the merits of the method for molecular crystals, where it will be most competitive.Prédiction par calcul numérique intensif du potentiel à circuit ouvert au sein de cellules photovoltaïques organiques