Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energies

• Published in: Modelling and simulation in materials science and engineering Vol. 27; no. 4; pp. 44002 - 44018
• Main Authors: Reeve, Samuel Temple, Strachan, Alejandro
• Format: Journal Article
• Language: English
• Published: United States IOP Publishing 01.06.2019
• Subjects: functional derivative; MATERIALS SCIENCE; molecular dynamics; uncertainty quantification

Functional uncertainty quantification (FunUQ) was recently proposed to quantify uncertainties in models and simulations that originate from input functions, as opposed to parameters. This paper extends FunUQ to quantify uncertainties originating from interatomic potentials in isothermal-isobaric mol...