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The transition matrix, frequently abbreviated as T-matrix, contains the complete information in a linear approximation of how a spatially localized object scatters an incident field. The T-matrix is used to study the scattering response of an isolated object and describes the optical response of complex photonic materials made from ensembles of individual objects. T-matrices of certain common structures, potentially, have been repeatedly calculated all over the world again and again. This is not necessary and constitutes a major challenge for various reasons. First, the resources spent on their computation represent an unsustainable financial and ecological burden. Second, with the onset of machine learning, data is the gold of our era, and it should be freely available to everybody to address novel scientific challenges. Finally, the possibility of reproducing simulations could tremendously improve if the considered T-matrices could be shared. To address these challenges, we found it important to agree on a common data format for T-matrices and to enable their collection from different sources and distribution. This document aims to develop the specifications for storing T-matrices and associated metadata. The specifications should allow maximum freedom to accommodate as many use cases as possible without introducing any ambiguity in the stored data. The common format will assist in setting up a public database of T-matrices., Comment: Submitted to the Journal of Quantitative Spectroscopy and Radiative Transfer

Background: Scatterometry is a fast, indirect and non-destructive optical method for quality control in the production of lithography masks. To solve the inverse problem in compliance with the upcoming need for improved accuracy, a computationally expensive forward model has to be defined which maps geometry parameters to diffracted light intensities. Aim: To quantify the uncertainties in the reconstruction of the geometry parameters, a fast to evaluate surrogate for the forward model has to be introduced. Approach: We use a non-intrusive polynomial chaos based approximation of the forward model which increases speed and thus enables the exploration of the posterior through direct Bayesian inference. Additionally, this surrogate allows for a global sensitivity analysis at no additional computational overhead. Results: This approach yields information about the complete distribution of the geometry parameters of a silicon line grating, which in return allows to quantify the reconstruction uncertainties in the form of means, variances and higher order moments of the parameters. Conclusion: The use of a polynomial chaos surrogate allows to quantify both parameter influences and reconstruction uncertainties. This approach is easy to use since no adaptation of the expensive forward model is required., Comment: arXiv admin note: substantial text overlap with arXiv:1910.14435

Scatterometry is a fast, indirect and nondestructive optical method for the quality control in the production of lithography masks. Geometry parameters of line gratings are obtained from diffracted light intensities by solving an inverse problem. To comply with the upcoming need for improved accuracy and precision and thus for the reduction of uncertainties, typically computationally expansive forward models have been used. In this paper we use Bayesian inversion to estimate parameters from scatterometry measurements of a silicon line grating and determine the associated uncertainties. Since the direct application of Bayesian inference using Markov-Chain Monte Carlo methods to physics-based partial differential equation (PDE) model is not feasible due to high computational costs, we use an approximation of the PDE forward model based on a polynomial chaos expansion. The expansion provides not only a surrogate for the PDE forward model, but also Sobol indices for a global sensitivity analysis. Finally, we compare our results for the global sensitivity analysis with the uncertainties of estimated parameters.