Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

HL: Fachverband Halbleiterphysik

HL 11: Ultra-fast Phenomena I

HL 11.5: Vortrag

Montag, 17. März 2025, 17:00–17:15, H14

Semiconductor Bloch Equations and Ehrenfest Dynamics in a Wannier Function Framework: An Integrated Approach to Ultrafast Electron and Ion Dynamics — •Stefano Mocatti, Giovanni Marini, Giulio Volpato, Pierluigi Cudazzo, and Matteo Calandra — Department of Physics, University of Trento, Via Sommarive 14, 38123 Povo, Italy

Real-time simulations of photoexcited semiconductors offer valuable insights but are challenged by the complex interplay of interactions and high computational cost. Here, we present an efficient ab initio scheme within the EPIq code, combining semiconductor Bloch equations with Ehrenfest dynamics in the Wannier representation. Electron-phonon and electron-electron interactions follow a Fan-Migdal+GW approximation, while phonon-phonon interactions include non-perturbative quantum anharmonic effects. Through the real-time tracking of the dynamics, we find that electron-electron interaction dominates photocarrier thermalization, yielding a double chemical potential electronic Fermi distribution. Furthermore, atomic forces converge to those calculated within constrained density functional perturbation theory. This work connects out-of-equilibrium and quasi-equilibrium states, advancing the understanding of ultrafast light-driven phenomena.

Funded by the European Union (ERC, DELIGHT, 101052708). Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or the European Research Council. Neither the European Union nor the granting authority can be held responsible for them.

Keywords: Pump and probe spectroscopy; Optical properties; Electron-phonon coupling; Wannier functions; Real-time dynamics