most citedExploring DFT parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling

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cond-mat.mtrl-sci2021★ 1 cited

Exploring DFT parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling

Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco +7

Density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use…