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We present SIMPLE, a code developed to calculate optical properties of metallic and insulating extended systems using the optimal basis method originally proposed by E.L. Shirley in 1996. Two different approaches for the evaluation of the complex dielectri ...
This thesis is devoted to the study of Raman scattering from first-principles. We develop two different methods to calculate Raman spectra of large model structures. The first method concerns the extension of the perturbative variational approach for the c ...
The Bethe Salpeter equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron hole interactions. As input, BSE calculations require single-particle states, quasiparticle energy levels, and t ...
Thermal transport coefficients are independent of the specific microscopic expression for the energy density and current from which they can be derived through the Green-Kubo formula. We discuss this independence in terms of a kind of gauge invariance resu ...
We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C-60, C-70, [6,6]-phenyl-C-61-butyric-acid-methyl-ester ([C-60] PCBM), and bis-[C-60] PCBM usingmany-body perturbation theo ...
Organohalide lead perovskites have revolutionized the scenario of emerging photovoltaic technologies. The prototype MAPbI(3) perovskite (MA = CH3NH3+) has dominated the field, despite only harvesting photons above 750 nm (similar to 1.6 eV). Intensive rese ...