The calculation of electron-phonon couplings from first principles is computationally very challenging and remains mostly out of reach for systems with a large number of atoms. Resorting to semi-empirical methods, like density-functional based tight-binding (DFTB), has been shown to be a viable approach for obtaining quantitative results at moderate computational costs.
Herein, we present a method for calculating the electron-phonon coupling matrix within the DFTB approach and demonstrate its implementation based on DFTB+ and phonopy. Exemplarily, we show results for gamma-graphyne which was recently synthesized [1] consistent with earlier predictions we obtain relaxation times 10 femtoseconds at room temperature.
[1] Y. Hu, C. Wu, Q. Pan, Y. Jin, R. Lyu, V. Martinez, S. Huang, J. Wu, L. Wayment, N. Clark, M. Raschke, Y. Zhao, W. Zhang, Nat. Synth, 1, 449 (2022).
The calculation of electron-phonon couplings from first principles is computationally very challenging and remains mostly out of reach for systems with a large number of atoms. Resorting to semi-empirical methods, like density-functional based tight-binding (DFTB), has been shown to be a viable approach for obtaining quantitative results at moderate computational costs.
Herein, we present a method for calculating the electron-phonon coupling matrix within the DFTB approach and demonstrate its implementation based on DFTB+ and phonopy. Exemplarily, we show results for gamma-graphyne which was recently synthesized [1] consistent with earlier predictions we obtain relaxation times 10 femtoseconds at room temperature.
[1] Y. Hu, C. Wu, Q. Pan, Y. Jin, R. Lyu, V. Martinez, S. Huang, J. Wu, L. Wayment, N. Clark, M. Raschke, Y. Zhao, W. Zhang, Nat. Synth, 1, 449 (2022).
