This talk provides overview of fundamentals, recent developments, and numerical implementations of Density-Functional Tight-Binding (DFTB) theory. Calculations based on DFTB allow for efficient first principles description of optical, magnetic, and electronic properties of mid-size nanostructures of the order of ten thousand atoms. The talk reports how utilization of SCC-DFTB helps in assessing suitability of specific morphologies of nanomaterials and their interfaces for photovoltaic and photocatalytic applications.

Recent developments of DFTB and its applications to photoinduced processes in nanostructures

256th National Meeting (2018)

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