Accurate calculation of Wannier centers, position matrix, and composite operators using translationally equivariant and higher-order finite differences

DOI

<p>The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier interpolation of position and related composite matrices. These matrices are initially evaluated on a coarse k-point grid using finite-difference approximations and then interpolated to a dense grid. The accuracy of the finite-difference approximation directly impacts the convergence and reliability of the result. In this work, we present two key improvements to the finite-difference calculation of position and composite operators for Wannier interpolation. First, we formulate a translationally equivariant scheme that preserves the underlying symmetries of the system and significantly reduces finite-difference errors. Second, we introduce a higher-order finite-difference approach that yields a more accurate approximation of the k-space derivatives by systematically increasing the convergence rate. From a real-space perspective, these improvements correspond to better approximations of the position operator at the locations of the Wannier functions. We also present a generalization of the finite-difference scheme, which may reduce the number of finite-difference points while maintaining accuracy. We demonstrate the effectiveness of our methods by applying them to the calculation of Wannier centers and spreads, electric polarization, off-diagonal position matrix elements, orbital magnetization, and spin Hall conductivity. Our results demonstrate significant reductions in finite-difference errors, elimination of symmetry-violating errors, and improved convergence with respect to k-point sampling. These methods have been implemented in the open-source packages Wannier90 and WannierBerri, and they can be readily adopted in other Wannier-based codes with minimal computational overhead. Our work provides a robust and accurate approach for calculating k-space derivatives using Wannier interpolation.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:db-wn
Related Identifier https://arxiv.org/abs/2604.22614
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:t2-me
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:00pbp-ene95
Provenance
Creator Lihm, Jae-Mo; Ghim, Minsu; Hong, Seung-Ju; Park, Cheol-Hwan
Publisher Materials Cloud
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; application/octet-stream
Discipline Materials Science and Engineering