Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of k points,which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann t...Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of k points,which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport coefficients.However,more complex physical problems and materials create harder numerical challenges,and computations with the existing codes become very expensive,which often prevents reaching the desired accuracy.In this article,I present a series of methods that boost the speed of Wannier interpolation by several orders of magnitude.They include a combination of fast and slow Fourier transforms,explicit use of symmetries,and recursive adaptive grid refinement among others.The proposed methodology has been implemented in the python code WannierBerri,which also aims to serve as a convenient platform for the future development of interpolation schemes for other phenomena.展开更多
基金I acknowledge support from the Swiss National Science Foundation(grant number:PP00P2_176877)the NCCR Marvel and the European Union’s Horizon 2020 research and innovation program(ERC-StG-Neupert-757867-PARATOP).
文摘Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of k points,which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport coefficients.However,more complex physical problems and materials create harder numerical challenges,and computations with the existing codes become very expensive,which often prevents reaching the desired accuracy.In this article,I present a series of methods that boost the speed of Wannier interpolation by several orders of magnitude.They include a combination of fast and slow Fourier transforms,explicit use of symmetries,and recursive adaptive grid refinement among others.The proposed methodology has been implemented in the python code WannierBerri,which also aims to serve as a convenient platform for the future development of interpolation schemes for other phenomena.
