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Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy

Author

Listed:
  • Qiangqiang Gu

    (AI for Science Institute
    Peking University)

  • Zhanghao Zhouyin

    (AI for Science Institute
    Tianjin University)

  • Shishir Kumar Pandey

    (AI for Science Institute
    Pilani-Dubai Campus)

  • Peng Zhang

    (Tianjin University)

  • Linfeng Zhang

    (AI for Science Institute
    DP Technology)

  • Weinan E

    (AI for Science Institute
    Peking University
    Peking University)

Abstract

Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the ab initio framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based tight-binding approach with ab initio accuracy to address this issue. By training on structural data and corresponding ab initio eigenvalues, the DeePTB model can efficiently predict tight-binding Hamiltonians for unseen structures, enabling efficient simulations of large-size systems under external perturbations such as finite temperatures and strain. This capability is vital for semiconductor band gap engineering and materials design. When combined with molecular dynamics, DeePTB facilitates efficient and accurate finite-temperature simulations of both atomic and electronic behavior simultaneously. This is demonstrated by computing the temperature-dependent electronic properties of a gallium phosphide system with 106 atoms. The availability of DeePTB bridges the gap between accuracy and scalability in electronic simulations, potentially advancing materials science and related fields by enabling large-scale electronic structure calculations.

Suggested Citation

  • Qiangqiang Gu & Zhanghao Zhouyin & Shishir Kumar Pandey & Peng Zhang & Linfeng Zhang & Weinan E, 2024. "Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy," Nature Communications, Nature, vol. 15(1), pages 1-12, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-51006-4
    DOI: 10.1038/s41467-024-51006-4
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    References listed on IDEAS

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    1. K. T. Schütt & M. Gastegger & A. Tkatchenko & K.-R. Müller & R. J. Maurer, 2019. "Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions," Nature Communications, Nature, vol. 10(1), pages 1-10, December.
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