Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy
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DOI: 10.1038/s41467-024-51006-4
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- 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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