ResearchGateDFTBephy: A DFTB‑based approach for electron–phonon coupling calculations
Journal of Computational Electronics (2023).
A. Croy, E. Unsal, R. Biele, A. Pecchia.
Journal DOI: https://doi.org/10.1007/s10825-023-02033-9

The calculation of the electron–phonon coupling from frst principles is computationally very challenging and remains mostly out of reach for systems with a large number of atoms. Semi-empirical methods, like density functional tight binding (DFTB), provide a framework for obtaining quantitative results at moderate computational costs. Herein, we present a new method based on the DFTB approach for computing electron–phonon couplings and relaxation times. It interfaces with phonopy for vibrational modes and dftb+ to calculate transport properties. We derive the electron–phonon coupling within a non-orthogonal tight-binding framework and apply them to graphene as a test case.

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ResearchGateDFTBephy: A DFTB‑based approach for electron–phonon coupling calculations
Journal of Computational Electronics (2023).
A. Croy, E. Unsal, R. Biele, A. Pecchia.
Journal DOI: https://doi.org/10.1007/s10825-023-02033-9

The calculation of the electron–phonon coupling from frst principles is computationally very challenging and remains mostly out of reach for systems with a large number of atoms. Semi-empirical methods, like density functional tight binding (DFTB), provide a framework for obtaining quantitative results at moderate computational costs. Herein, we present a new method based on the DFTB approach for computing electron–phonon couplings and relaxation times. It interfaces with phonopy for vibrational modes and dftb+ to calculate transport properties. We derive the electron–phonon coupling within a non-orthogonal tight-binding framework and apply them to graphene as a test case.

Get PDF from journal website
Cover
©https://doi.org/10.1007/s10825-023-02033-9
Share


Involved Scientists