DFTBephy: A DFTB-based Approach for Electron-Phonon Coupling Calculations


Daresbury DFTB+ School | event contribution
June 5, 2022 | Daresbury, GB

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 g-graphyne which was recently synthesized [Yiming Hu, Chenyu Wu, Qingyan Pan et al 2022 Nat. Synth]. Consistent with earlier predictions we obtain relaxation times on the order of 10 femtoseconds at room temperature.


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DFTBephy: A DFTB-based Approach for Electron-Phonon Coupling Calculations


Daresbury DFTB+ School | event contribution
June 5, 2022 | Daresbury, GB

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 g-graphyne which was recently synthesized [Yiming Hu, Chenyu Wu, Qingyan Pan et al 2022 Nat. Synth]. Consistent with earlier predictions we obtain relaxation times on the order of 10 femtoseconds at room temperature.


Presenter

Authors

Related groups

Related projects