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physics.comp-ph2018
Towards a priori uncertainty quantification in coarse-grained molecular dynamics: Generalized multipole potentials
Paul N. Patrone, Andrew M. Dienstfrey, Geoffrey B. McFadden
In computational materials science, coarse-graining approaches often lack a priori uncertainty quantification (UQ) tools that estimate the accuracy of a reduced-order model before…
physics.comp-ph2018
Uncertainty Quantification for Molecular Dynamics
Paul N. Patrone, Andrew Dienstfrey
The goals of this chapter are twofold. First, we wish to introduce molecular dynamics (MD) and uncertainty quantification (UQ) in a common setting in order to demonstrate how the l…