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PreprintarXiv licencearXiv

Stress calculation in linear scaling DFT: convergence and dynamics

  • Shereif Y. Mujahed
  • Tsuyoshi Miyazaki
  • David R. Bowler
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Abstract

We present the approach needed to calculate stress within density functional theory (DFT) using a localised 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 0.1GPa error for range of 20a0), and show that large-scale isothermal-isobaric molecular dynamics is stable and accurate, showing negligible drift over picoseconds of dynamics.

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Cite

BibTeXRIS
BibTeX
@misc{mujahed2026stress,
  title = {{Stress calculation in linear scaling DFT: convergence and dynamics}},
  author = {Shereif Y. Mujahed and Tsuyoshi Miyazaki and David R. Bowler},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2607.07472},
  eprint = {2607.07472},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2607.07472},
}
RIS
TY  - UNPB
TI  - Stress calculation in linear scaling DFT: convergence and dynamics
AU  - Shereif Y. Mujahed
AU  - Tsuyoshi Miyazaki
AU  - David R. Bowler
PY  - 2026
DA  - 2026/09/24
PB  - arXiv
DO  - 10.48550/arxiv.2607.07472
UR  - https://arxiv.org/abs/2607.07472
AB  - We present the approach needed to calculate stress within density functional theory (DFT) using a localised 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 0.1GPa error for range of 20a0), and show that large-scale isothermal-isobaric molecular dynamics is stable and accurate, showing negligible drift over picoseconds of dynamics.
ER  -