Physics-informed Bayesian inference of external potentials in classical density-functional theory

no code implementations • 13 Sep 2023 • Antonio Malpica-Morales, Peter Yatsyshin, Miguel A. Duran-Olivencia, Serafim Kalliadasis

We combine a Bayesian inference approach with the classical DFT apparatus to reconstruct the external potential, yielding a probabilistic description of the external potential functional form with inherent uncertainty quantification.

Bayesian Inference Uncertainty Quantification