A fully automated computational tool for the study of the uncertainty in a mathematical-computational model of a heterogeneous multi-scale atomistic-continuum coupling system is implemented and tested in this project. This tool can facilitate quantitative assessments of the model’s overall uncertainty for a given specific range of variables. The computational approach here is based on the polynomial chaos expansion using projection variance, a pseudo-spectral method. It also supports regression variance, a point collocation method with nested quadrature point where the random sampling method takes a dictionary of the names of the parameters which are manually defined to vary with corresponding distributions. The tool in conjunction with an existing platform for verification, validation, and uncertainty quantification offers a scientific simulation environment and data processing workflows that enables the execution of simulation and analysis tasks on a cluster or supercomputing platform with remote submission capabilities.

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Lecture Notes in Computer Science
22nd International Conference on Computational Science, ICCS 2022

Bronik, K, Roa, W.M, Vassaux, M, Edeling, W.N, & Coveney, P.V. (2022). Automated variance-based sensitivity analysis of a heterogeneous atomistic-continuum system. In Proceedings of ICCS 2022 (pp. 762–766). doi:10.1007/978-3-031-08760-8_62