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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…
Automated mixing of maximally localized Wannier functions into target manifolds
Junfeng Qiao, Giovanni Pizzi, Nicola Marzari
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Re…
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…
Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
Pietro Bonfà, Ifeanyi John Onuorah, Franz Lang +9
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Néel temperature K. As an unexpected consequence we show that this d…
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
Junfeng Qiao, Giovanni Pizzi, Nicola Marzari
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric respon…
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…