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cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2024
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…