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Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
Santiago Rigamonti, Silvana Botti, Valérie Veniard +3
A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density-functional theory. We…
Big Data of Materials Science - Critical Role of the Descriptor
Luca M. Ghiringhelli, Jan Vybiral, Sergey V. Levchenko +2
Statistical learning of materials properties or functions so far starts with a largely silent, non-challenged step: the choice of the set of descriptive parameters (termed descript…
Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN
Hong Li, Lutz Geelhaar, Henning Riechert +1
Crystal morphologies are important for the design and functionality of devices based on low-dimensional nanomaterials. The equilibrium crystal shape (ECS) is a key quantity in this…