FunUQ

Reeve, S. T., & Strachan, A. (2017). Error correction in multi-fidelity molecular dynamics simulations using functional uncertainty quantification. Journal of Computational Physics, 334, 207-220.
https://www.sciencedirect.com/science/article/pii/S002199911630701X

Reeve, S. T., & Strachan, A. (2019). Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energies. Modelling and Simulation in Materials Science and Engineering, 27(4), 044002.
https://iopscience.iop.org/article/10.1088/1361-651X/ab16fa/meta