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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…
Automated high-throughput Wannierisation
Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo +3
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration a…
AiiDA: Automated Interactive Infrastructure and Database for Computational Science
Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini +2
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still…