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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…
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
Direct Imaging of Charge Redistribution due to Bonding at Atomic Resolution via Electron Ptychography
Gerardo T. Martinez, Benjamin X. Shi, Timothy C. Naginey +6
Phase imaging in electron microscopy is sensitive to the local potential, including charge redistribution from bonding. We demonstrate that electron ptychography provides the neces…
Regularized SCAN functional
Albert P. Bartók, Jonathan R. Yates
We propose modifications to the functional form of the SCAN density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of ps…
Ultrasoft pseudopotentials with kinetic energy density support: implementing the modified Becke-Johnson potential
Albert P. Bartók, Jonathan R. Yates
We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Bl…