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Efficient time-dependent Wannier functions for ultrafast dynamics

Cristian M. Le1,*, Hannes Hübener1,†, Ofer Neufeld2,1,‡, and Angel Rubio1,3,§

  • *Contact author: cristian.le@mpsd.mpg.de
  • †Contact author: hannes.huebener@mpsd.mpg.de
  • ‡Contact author: ofern@technion.ac.il
  • §Contact author: angel.rubio@mpsd.mpg.de
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Phys. Rev. Research 7, 023312 – Published 26 June, 2025

DOI: https://doi.org/10.1103/ybcc-ckjv

Abstract

Time-dependent Wannier functions were initially proposed as a means for calculating the polarization current in crystals driven by external fields. In this work, we present a simple gauge where Wannier states are defined based on the maximally localized functions at the initial time, and are propagated using the time-dependent Bloch states obtained from established first-principles calculations, avoiding the costly Wannierization at each time step. We show that this basis efficiently describes the time-dependent polarization of the laser-driven system through the analysis of the motion of Wannier centers. We use this technique to analyze highly nonlinear and nonperturbative responses such as high-harmonic generation in solids, using hexagonal boron nitride as an illustrative example, and we show how it provides an intuitive picture for the physical mechanisms.

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Phys. Rev. Research 7, 023312– Published 26 June, 2025
  • Received 23 October 2024
  • Accepted 16 May 2025
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