SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 22: Poster Session II: New methods II
O 22.2: Poster
Montag, 1. März 2021, 13:30–15:30, P
WannierBerri code - a fast python code for Wannier interpolation. — •Stepan Tsirkin1, Xiaoxiong Liu1, Minsu Ghim2, Patrick Lenggenhager2,3,6, Iñigo Robredo4, Miguel Ángel Jiménez Herrera5, Ji Hoon Ryoo2, Jae-Mo Lihm2, Cheol-Hwan Park2, and Ivo Souza5 — 1University of Zurich — 2Seoul National University — 3ETH Zurich — 4Donostia International Physics Center, Spain — 5CFM, Universidad del País Vasco, Spain — 6Paul Scherrer Institute, Villigen PSI, Switzerland
We present WannierBerri (WB) [1] - a new Python code for Wannier interpolation, which is close in spirit to the postprocessing module of the well-known Wannier90 code [2] (postw90.x), but improves over it by implementing a number of methodological advances [3], which boost the speed of computations by orders of magnitude, enabling to study more complex materials with higher accuracy without demanding enormous computational resources. A plethora of quantities are implemented, such as anomalous Hall conductivity, orbital magnetization, Berry curvature dipole, and spin Hall conductivity, among many others. WB is also capable of evaluating analytical covariant derivatives of the Berry curvature and orbital moment, which allows to study different magnetotransport phenomena, and also to implement Fermi-sea formulations of Berry dipole.
[1] http://wannier-berri.org
[2] http://wannier.org
[3] https://arxiv.org/abs/2008.07992