# Projector-based efficient estimation of force constants

https://mdr.nims.go.jp/datasets/a11b568c-34e2-4306-bcb5-169417d3b730

## File

- [2403.03588v3.pdf](https://mdr.nims.go.jp/filesets/acf6d486-498f-49cd-aa2e-1888c04314c6/download) ([Detail](https://mdr.nims.go.jp/filesets/acf6d486-498f-49cd-aa2e-1888c04314c6.md))

## Id

a11b568c-34e2-4306-bcb5-169417d3b730

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-12-06T02:27:58.052990Z

## Updated at

2024-12-07T03:30:26.850531Z

## Published at

2024-12-07T03:30:27.044589Z

## Doi



## First published url

https://doi.org/10.1103/physrevb.110.214302

## Date published

2024-12-02

## Recorded date published

2024-12

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: Projector-based efficient estimation of force constants
  title_type: original
  lang: en

## Description

- description: Estimating force constants for crystal structures is crucial for calculating
    various phonon-related properties. However, this task becomes particularly challenging
    when dealing with a large number of atoms or when third- and higher-order force
    constants are required. In this study, we propose an efficient approach that involves
    constructing a complete orthonormal basis set for the force constants. We formulate
    this approach using projection matrices and their eigenvectors to meet the requirements
    for the force constants. This basis set enables precise inference of the force
    constants from displacement-force datasets. Our efficient algorithms for basis-set
    construction and force constant estimation are implemented in the symfc code.
    Furthermore, several applications demonstrated in this study indicate that the
    current approach facilitates the efficient and accurate determination of force
    constants.
  description_type: abstract
  lang: und

## Creator

- name: Atsuto Seko
  role: author
  orcid: https://orcid.org/0000-0002-2473-3837
- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: American Physical Society (APS)

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## Keyword

- subject: force constants
  schema: not_defined
- subject: phonon
  schema: not_defined
- subject: space group
  schema: not_defined
- subject: symmetry
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Physical Review B
  issn: '24699950'
  volume: '110'
  issue: '21'
  article_number: '214302'

## Conference



## Related item



## Funding

- identifier: JP22H01756
  funder_name: Japan Society for the Promotion of Science
- identifier: JP19H05787
  funder_name: Japan Society for the Promotion of Science
- identifier: JP24K08021
  funder_name: Japan Society for the Promotion of Science
- identifier: JP21K04632
  funder_name: Japan Society for the Promotion of Science

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## Fileset

- id: acf6d486-498f-49cd-aa2e-1888c04314c6
  filename: 2403.03588v3.pdf
  content_type: application/pdf
  size: 863253
  md5: e93ea845b2ff51fe03373bdec447ebb5

## Thumbnail

fileset_id: acf6d486-498f-49cd-aa2e-1888c04314c6
filename: 2403.03588v3.pdf