Dear Quantum-Espresso community, I want to calculate the temperature dependent band gap (be it indirect) in a large band gap semiconductor. I know that such calculations can typically be done using electron-phonon coupling. However, my system consists of over 50 atoms, making electron-phonon coupling calculations impractical.
For my work, I am performing variable cell Car-Parrinello molecular dynamics (CPMD) calculations. I would like to know how to conduct CPMD calculations to obtain the time history of the band gap at a given temperature. As a reference, Claudio Quarti et al. have reported similar calculations for perovskites (DOI: 10.1039/c5cp00599j, see Fig. 6). Any guidance or suggestions you can provide would be greatly appreciated. Best regards, Vinay Maithani IIT, Kharagpur
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