# Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport

https://mdr.nims.go.jp/datasets/01a22128-45c2-4a6e-8d9c-dfd8024d0ab0

## File

- [71886.pdf](https://mdr.nims.go.jp/filesets/acaff10f-f6b4-4231-a1ed-9fb35616d3c0/download) ([Detail](https://mdr.nims.go.jp/filesets/acaff10f-f6b4-4231-a1ed-9fb35616d3c0.md))

## Id

01a22128-45c2-4a6e-8d9c-dfd8024d0ab0

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-06-16T00:16:12.577590Z

## Updated at

2026-06-16T02:13:40.351897Z

## Published at

2026-06-16T03:26:17.915291Z

## Doi

https://doi.org/10.48505/nims.6338

## First published url

https://doi.org/10.7566/jpsj.95.074704

## Date published

2026-07-15

## Recorded date published

2026-7-15

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
  title_type: original
  lang: en

## Description

- description: Maximally localized Wannier functions (MLWFs) are conventionally constructed
    by iteratively minimizing a spread functional over a high-dimensional gauge landscape.
    In this work, we present a non-variational constructive algorithm that unifies
    gauge smoothing and the eigenvalue problem of the projected position operator
    into a single deterministic framework. We demonstrate that discrete adiabatic
    transport across band degeneracies emerges naturally as an integral part of the
    solution procedure for the position eigenvectors. In this transport-aligned gauge,
    the Bloch overlaps exhibit an approximately linear phase dependence, allowing
    the Wannier centers to be extracted via deterministic fixed-point iterations and
    self-consistent updates rather than spread-functional minimization. Benchmark
    calculations for one- and two-dimensional systems yield spreads and orbital shapes
    in good agreement with standard minimization schemes. Furthermore, this analytical
    approach transparently isolates the physical origin of the  mesh-dependent spread
    scaling ( being the boundary seam resolution) observed in graphene, demonstrating
    that it is an intrinsic geometric manifestation of non-commuting projected position
    operators forcing finite gauge defects to accumulate along a one-dimensional boundary
    seam.
  description_type: abstract
  lang: und

## Creator

- name: Yuji Hamai
  role: author
- name: Katsunori Wakabayashi
  role: author
  orcid: https://orcid.org/0000-0002-9147-9939
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: National Institute for Materials Science
ror: https://ror.org/

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## Keyword

- subject: Wannier function
  schema: not_defined
- subject: maximally localized Wannier function
  schema: not_defined
- subject: density functional theory
  schema: not_defined
- subject: adiabatic transport theory
  schema: not_defined
- subject: Berry phase
  schema: not_defined
- subject: Zak phase
  schema: not_defined
- subject: Wilson loop
  schema: not_defined

## Rights

- description: "©2026 The Physical Society of Japan"
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of the Physical Society of Japan
  issn: '13474073'
  volume: '95'
  issue: '7'
  article_number: '074704'

## Conference



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## Funding

- identifier: JP25K01609
  funder_name: Japan Society for the Promotion of Science
- identifier: JP22H05473
  funder_name: Japan Society for the Promotion of Science
- identifier: JP21H01019
  funder_name: Japan Society for the Promotion of Science
- identifier: JPMJCR19T1
  funder_name: Japan Science and Technology Corporation
- identifier: '2401203'
  funder_name: Sumitomo Foundation

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## Fileset

- id: acaff10f-f6b4-4231-a1ed-9fb35616d3c0
  filename: 71886.pdf
  content_type: application/pdf
  size: 13255622
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## Thumbnail

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filename: 71886.pdf