4 papers
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…
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, Flaviano José dos Santos +4
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through f…
The Wannier Function Software Ecosystem for Materials Simulations
Antimo Marrazzo, Sophie Beck, Elena R. Margine +7
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packag…