Electron-phonon interactionin molecules and solidsusing hybrid functionals

Accurate predictions of the electronic structure of molecules and solids, especially those containing light elements, rely on the ability to compute electron-phonon interaction. We present a method to evaluate electron-phonon interaction in electronic structure calculations carried out with hybrid functionals. We build on recent algorithms [1,2] that efficiently combine the calculations of electron-electron and electron-phonon interaction, and we use density matrix perturbation theory. The implementation of the algorithm developed here is a part of the WEST code (http://www.west-code.org).  We discuss verification and validation protocols and applications to both molecules and solids. 

 

[1] R. L. McAvoy, M. Govoni, and G. Galli. Journal of chemical theory and computation, 2018, 14(12): 6269-6275 

[2]. H.Yang, A. Kundu, M.Govoni and G.Galli. arXiv:2106.10373