For realistic condensed phase calculations that take into account solute-solvent interactions such as polarization, as well as charge and proton transfer, large scale quantum mechanical calculations that include the condensed phase environment are necessary. These large-scale calculations can also help us determine what physics is necessary for more approximate models. In this talk I will describe how we are using excited state time-dependent density functional theory (TDDFT) calculations that include the condensed phase to determine how to accurately model chromophores in solution and in aggregate thin film environments. I will describe various ways to improve modeling of condensed phase systems, including how much quantum mechanical solvent to include in a calculation, the best choice of classical solvent model, examination of basis set and density functional dependence, the role of nuclear quantum effects on absorption spectra, and accurate coupling of chromophores in a tight-binding exciton Hamiltonian.<br/>

Modeling excited states in the condensed phase

254th National Meeting (2017)

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