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説明:

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
), and show that large-scale isothermal-isobaric molecular dynamics is stable and accurate, showing negligible drift over picoseconds of dynamics.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: DFT, linear-scaling, CONQUEST, stress calculation

刊行年月日: 2026-10-23

出版者: IOP Publishing

掲載誌:

• Journal of Physics: Condensed Matter (ISSN: 09538984) vol. 38 issue. 42 425501

研究助成金:

• Engineering and Physical Sciences Research Council EP/P020194/1

原稿種別: 出版者版 (Version of record)

MDR DOI:

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

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更新時刻: 2026-10-21 13:48:00 +0900

MDRでの公開時刻: 2026-10-23 03:00:01 +0900