Error correction in multi-fidelity molecular dynamics simulations using functional uncertainty quantification

• Published in: Journal of computational physics Vol. 334; no. C; pp. 207 - 220
• Main Authors: Reeve, Samuel Temple, Strachan, Alejandro
• Format: Journal Article
• Language: English
• Published: Cambridge Elsevier Inc 01.04.2017; Elsevier Science Ltd; Elsevier
• Subjects: Atomic interactions; Atomic physics; Computational physics; Computer simulation; Constitutive models; Dynamical systems; Energy modeling; Error correction; Free energy calculation; Functional derivative; Interatomic potential; Molecular chains; Molecular dynamics; Molecular physics; Parameter uncertainty; Potential energy; Pressure; Sensitivity; Uncertainty; Uncertainty quantification; Uncertainty quantification; Molecular dynamics; Interatomic potential; Free energy calculation; Functional derivative

We use functional, Fréchet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities of interest with respect to the input functions as opposed to i...