A machine learning framework that uses atomic orbital-based Hamiltonian matrices and gradients predicted by an equivariant graph neural network is established to calculate electron–phonon coupling (EPC). This approach accelerates the calculations by several orders of magnitude, enabling EPC-related properties to be predicted for complex systems using highly accurate functionals.
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References
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This is a summary of: Zhong, Y. et al. Accelerating the calculation of electron–phonon coupling strength with machine learning. Nat. Comput. Sci. https://doi.org/10.1038/s43588-024-00668-7 (2024).
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A machine learning tool to efficiently calculate electron–phonon coupling. Nat Comput Sci 4, 565–566 (2024). https://doi.org/10.1038/s43588-024-00680-x
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DOI: https://doi.org/10.1038/s43588-024-00680-x
