Electron-phonon coupling (EPC) calculator based onHamGNN Table of Contents Introduction Requirements Installation GradMat Preparation Usage Theory Smearing Function Scattering Rate in Polar Materials Monte Carlo Sampling Band Velocity Explanation of Input Parameters basic phonon transport mobility superconduct C...
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HamEPC Electron-phonon coupling (EPC) calculator based onHamGNN Table of Contents Introduction HamEPC is a machine learning workflow that leverages the HamGNN framework to efficiently calculate the electron-phonon coupling (EPC). By utilizing atomic orbital-based Hamiltonian matrices and gradients predic...
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HamEPC Electron-phonon coupling (EPC) calculator based onHamGNN Table of Contents Introduction HamEPC is a machine learning workflow that leverages the HamGNN framework to efficiently calculate the electron-phonon coupling (EPC). By utilizing atomic orbital-based Hamiltonian matrices and gradients predic...