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MM: Fachverband Metall- und Materialphysik

MM 12: Computational Materials Modelling: Physics of Ensembles 1

MM 12.2: Talk

Tuesday, September 6, 2022, 10:30–10:45, H44

Efficient computation of optical properties of large-scale heterogeneous systems — •Joseph C. A. Prentice¹ and Arash A. Mostofi² — ¹Department of Materials, University of Oxford, UK — ²Departments of Physics and Materials, Imperial College London, UK

The optical properties of large-scale (>1000 atoms) heterogeneous systems are of interest in several fields, from photovoltaics to biological systems. Computing such properties accurately from first principles, however, is challenging; even if only a small region is optically active, quantum mechanical environmental effects must often be included, and the cost of applying a quantitatively accurate level of theory is prohibitive. Here, I present recent work demonstrating how such calculations can be performed efficiently from first principles via two methods: an extension of the spectral warping method of Ge et al., and a novel combination of quantum embedding (specifically embedded mean-field theory) and linear-scaling (time-dependent) density functional theory. The accuracy and utility of these methods is demonstrated by applying them to systems including the molecular crystal ROY, chromophores in solution, and pentacene-doped p-terphenyl. The results pave the way for quantitatively accurate calculations to be performed on previously inaccessible large-scale systems.