1.9k citations · 7.6k across the 37 of their papers we have counts for
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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…
Accurate and efficient protocols for high-throughput first-principles materials simulations
Gabriel de Miranda Nascimento, Flaviano José dos Santos, Marnik Bercx +3
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through f…
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…