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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…
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…