1.9k citations · 7.6k across the 37 of their papers we have counts for
26 papers · 1 filter
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…
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…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
Miki Bonacci, Junfeng Qiao, Nicola Spallanzani +6
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired p…
Novel materials in the Materials Cloud 2D database
Davide Campi, Nicolas Mounet, Marco Gibertini +2
Two-dimensional (2D) materials are among the most promising candidates for beyond-silicon electronic, optoelectronic and quantum computing applications. Recently, their recognized…