Abstract
In this chapter, we develop an embedding technique for the perturbative classical description of molecular excitations in organic solids—notably charge, charge transfer, and excitonic states. As an essential feature of the technique, it rigorously accounts for the long-ranged interaction of charged molecular excitations with a net-quadrupolar environment. The conditionality of the underlying interaction sum is removed through appropriately chosen shape corrections that impose bulk or thin-film conditions. The aperiodic excitation and accompanying polarization cloud are embedded in a periodic molecular background that gives rise to mesoscale fields acting upon the polarization cloud. The scheme is designed to quantitatively describe the density of states using large atomistic models. To tackle the required system sizes, it makes use of a classical expansion of the molecular field and field response in terms of distributed multipoles and polarizabilities.
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Poelking, C.R. (2018). Long-Range Polarized Embedding of Electronic Excitations. In: The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-319-69599-0_3
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DOI: https://doi.org/10.1007/978-3-319-69599-0_3
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