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Credibility building activities in computational research includeverification and validation, reproducibility and replication, and uncertaintyquantification. Though orthogonal to each other, they are related. This paperpresents validation and replication studies in electromagnetic excitations onnanoscale structures, where the quantity of interest is the wavelength at whichresonance peaks occur. The study uses the open-source software PyGBe: aboundary element solver with trecode acceleration and GPU capability. Wereplicate a result by Rockstuhl et al. (2005, doi:10/dsxw9d) with atwo-dimensional boundary element method on silicon carbide particles, despitedifferences in our method. The second replication case from Ellis et al. (2016,doi:10/f83zcb) looks at aspect ratio effects on high-order modes of localizedsurface phonon-polariton nanostructures. The results partially replicate: thewavenumber position of some mode match, but for other modes they differ. Withvirtually no information about the original simulations, explaining thediscrepancies is not possible. A comparison with experiments that measuredpolarized reflectance of silicon carbide nano pillars provides a validationcase. The wavenumber of the dominant mode and two more do match, butdifferences remain in other minor modes. Results in this paper were producedwith strict reproducibility practices, and we share reproducibility packagesfor all, including input files, execution scripts, secondary data,post-processing code and plotting scripts, and the figures (deposited inZenodo). In view of the many challenges faced, we propose that reproduciblepractices make replication and validation more feasible.

philosophical transactions - royal society. mathematical, physical and engineering sciences/philosophical transactions - royal society. mathematical, physical and engineering sciences

Reproducible Validation and Replication Studies in Nanoscale Physics