High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code

Abstract 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 materi...

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Autor principal:	Stepan S. Tsirkin
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/c4181a5f4f5a4ec0b9c8ea31fd13d7aa
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spelling	oai:doaj.org-article:c4181a5f4f5a4ec0b9c8ea31fd13d7aa2021-12-02T14:21:53ZHigh performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code10.1038/s41524-021-00498-52057-3960https://doaj.org/article/c4181a5f4f5a4ec0b9c8ea31fd13d7aa2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00498-5https://doaj.org/toc/2057-3960Abstract 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.Stepan S. TsirkinNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Stepan S. Tsirkin High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code
description	Abstract 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.
format	article
author	Stepan S. Tsirkin
author_facet	Stepan S. Tsirkin
author_sort	Stepan S. Tsirkin
title	High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code
title_short	High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code
title_full	High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code
title_fullStr	High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code
title_full_unstemmed	High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code
title_sort	high performance wannier interpolation of berry curvature and related quantities with wannierberri code
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c4181a5f4f5a4ec0b9c8ea31fd13d7aa
work_keys_str_mv	AT stepanstsirkin highperformancewannierinterpolationofberrycurvatureandrelatedquantitieswithwannierberricode
_version_	1718391514215743488

High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code

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