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Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
High-throughput analysis of Fröhlich-type polaron models
Pedro Miguel M. C. de Melo, Joao C. de Abreu, Bogdan Guster +4
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superco…
Spectroscopic signatures of nonpolarons : the case of diamond
Joao C. de Abreu, Jean Paul Nery, Matteo Giantomassi +2
Polarons are quasi-particles made from electrons interacting with vibrations in crystal lattices. They derive their name from the strong electron-vibration polar interaction in ion…
Assessing the quality of relaxation-time approximations with fully-automated computations of phonon-limited mobilities
Romain Claes, Guillaume Brunin, Matteo Giantomassi +2
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, m…