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

by Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco, Keenan X. Kocan, Sobhit Singh, Viviana Dovale-Farelo, Wilfredo Ibarra-Hernández, Matthew B. Johnson, David S. Mebane, Aldo H. Romero
Published 2021