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arXiv · 2608.04219

First-principles predictions of carrier mobility with record accuracy using GW perturbation theory

Nick Pant·Sabyasachi Tiwari·Steven G. Louie·Zhenglu Li·Feliciano Giustino
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Abstract

Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio methods remain limited by the approximate treatment of electron-phonon interactions at the density functional theory level. Here, we demonstrate that incorporating many-body GW corrections to both the electronic band structure and electron--phonon couplings when solving the ab initio Boltzmann transport equation yields a mean absolute relative error of just 11% for electron mobilities across benchmark semiconductors, including Si, GaAs, GaP, diamond, and SiC. The common practice of neglecting GW corrections to the electron--phonon interaction can lead to mobility errors exceeding 50%. The present findings highlight the importance of many-body GW self-energy effects in carrier transport simulations, and provides fundamental insights into how many-body electron--phonon interactions govern charge transport in crystalline solids.

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Nick Pant, Sabyasachi Tiwari, Steven G. Louie, Zhenglu Li, Feliciano Giustino. 2026-08-04. First-principles predictions of carrier mobility with record accuracy using GW perturbation theory. https://doi.org/10.1103/83vn-7zyw

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