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B04: Ab initio theory for photonic materials

Dr. Agnieszka Kozub

Dr. Agnieszka Kozub, AG Schmidt

What is the challenge of my research project?
The theoretical description of optical response functions of solids is a complex and fascinating many-body problem. Our project aims at the thorough understanding and predictive atomistic modeling of the linear and non-linear optical properties of realistic photonic materials and nanostructures.
In my work, I focus on the development and application of efficient but accurate ab-initio methods that give access to the nonlinear optical spectra, e.g. χ2 and χ3.
Time-dependent density functional theory (TDDFT) is able to account for many-body effects in the optical response calculation, allowing an efficient modelling of real structures, including imperfections.
In my calculations, two methods are used to account for many-body effects in the optical response calculation: (i) perturbed TDDFT (TDDFpT) and (ii) a Berry-phase formulation of the dynamical polarization.
Both methods can be implemented in a way that they rely solely on summations involving occupied orbitals and thus drastically reduces the numerical effort and convergence issues arising from the calculation of large numbers of virtual states.