Introduces UQ extension to KLIFF using PTMCMC to quantify uncertainty from parameter variation and IP functional form inadequacy, demonstrated on Stillinger-Weber potential for silicon.
Discovering the active subspace for efficient UQ of molecular dynamics simulations of phonon transport in silicon
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2022 1verdicts
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Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling
Introduces UQ extension to KLIFF using PTMCMC to quantify uncertainty from parameter variation and IP functional form inadequacy, demonstrated on Stillinger-Weber potential for silicon.