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Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software…
Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
Yuhao Jiang, Junfeng Qiao, Nataliya Paulish +3
Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and comput…
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
Marnik Bercx, Samuel Poncé, Yiming Zhang +8
We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional structure database of experimentally kn…