15 citations · 29 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2021★ 14 cited
Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification
Jan Janssen, Edgar Makarov, Tilmann Hickel +2
First principles approaches have revolutionized our ability in using computers to predict, explore and design materials. A major advantage commonly associated with these approaches…
physics.comp-ph2021★ 15 cited
Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagrams
V. Ladygin, I. Beniya, E. Makarov +1
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regress…