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physics.comp-ph2023★ 18 cited
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…
physics.comp-ph2023★ 25 cited
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…