Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory

[Image: see text] We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron–phonon self-energies for molecules and solids. Our approach enables the evaluation of electron–phonon interaction using hybrid functionals, for sp...

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Detalles Bibliográficos
Autores principales: Yang, Han, Govoni, Marco, Kundu, Arpan, Galli, Giulia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558376/
https://www.ncbi.nlm.nih.gov/pubmed/36126338
http://dx.doi.org/10.1021/acs.jctc.2c00579

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558376/
https://www.ncbi.nlm.nih.gov/pubmed/36126338
http://dx.doi.org/10.1021/acs.jctc.2c00579

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