# Stress calculation in linear scaling DFT: convergence and dynamics

https://mdr.nims.go.jp/datasets/d5e60d4d-9699-40bc-b0c6-aad544e6ca55

## File

- [Mujahed_2026_J._Phys.__Condens._Matter_38_425501.pdf](https://mdr.nims.go.jp/filesets/c59d4b2f-7a66-426d-8120-4be004610b22/download) ([Detail](https://mdr.nims.go.jp/filesets/c59d4b2f-7a66-426d-8120-4be004610b22.md))

## Id

d5e60d4d-9699-40bc-b0c6-aad544e6ca55

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-10-21T01:52:25.294055Z

## Updated at

2026-10-21T04:48:00.645502Z

## Published at

2026-10-22T18:00:01.282754Z

## Doi



## First published url

https://doi.org/10.1088/1361-648x/aeae97

## Date published

2026-10-23

## Recorded date published

2026-10-23

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 'Stress calculation in linear scaling DFT: convergence and dynamics'
  title_type: original
  lang: en

## Description

- description: "We present the approach needed to calculate stress within density
    functional theory (DFT) using a localized orbital basis, both for exact diagonalisation
    and linear scaling approaches, and demonstrate our implementation within the large
    scale DFT code Conquest. For the linear scaling approach, we test the rate of
    convergence of stress with density matrix range, and compare it to the convergence
    of energy and forces for different materials with a range of band gaps. We show
    that excellent convergence is found for modest cutoffs (below 0.1 GPa error for
    range of 20 a\r\n), and show that large-scale isothermal-isobaric molecular dynamics
    is stable and accurate, showing negligible drift over picoseconds of dynamics."
  description_type: abstract
  lang: und

## Creator

- name: Shereif Y Mujahed
  role: author
  orcid: https://orcid.org/0000-0002-7121-073X
- name: Tsuyoshi Miyazaki
  role: author
  orcid: https://orcid.org/0000-0003-3534-4404
- name: David R Bowler
  role: author
  orcid: https://orcid.org/0000-0001-7853-1520

## Contact agent



## Publisher

organization: IOP Publishing

## Managing organization



## Keyword

- subject: DFT
  schema: not_defined
- subject: linear-scaling
  schema: not_defined
- subject: CONQUEST
  schema: not_defined
- subject: stress calculation
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: 'Journal of Physics: Condensed Matter'
  issn: '09538984'
  volume: '38'
  issue: '42'
  article_number: '425501'

## Conference



## Related item



## Funding

- identifier: EP/P020194/1
  funder_name: Engineering and Physical Sciences Research Council

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



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## Computational method



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## Custom property



## Fileset

- id: c59d4b2f-7a66-426d-8120-4be004610b22
  filename: Mujahed_2026_J._Phys.__Condens._Matter_38_425501.pdf
  content_type: application/pdf
  size: 1039351
  md5: cda97565c293204e2e4b0a489ef1263a

## Thumbnail

fileset_id: c59d4b2f-7a66-426d-8120-4be004610b22
filename: Mujahed_2026_J._Phys.__Condens._Matter_38_425501.pdf