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Peer-reviewedCC BY 4.0Npj Quantum Materials

Exciton-driven Floquet engineering from first principles

  • Ruipeng Li1
  • Benshu Fan1
  • Umberto De Giovannini1,2
  • Hannes Hübener1
  • Angel Rubio1,3
  1. 1Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, Hamburg, Germany
  2. 2Università degli Studi di Palermo, Dipartimento di Fisica e Chimica Emilio Segrè, Palermo, Italy
  3. 3Initiative for Computational Catalysis, The Flatiron Institute, Simons Foundation, New York City, NY USA
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Abstract

Floquet engineering uses periodic driving to tailor electronic structures and material properties out of equilibrium. Excitons offer a distinct route to this control: their electron-hole dynamics can act as an internal drive, enabling Floquet engineering beyond direct laser dressing. A microscopic description of this regime requires simultaneous access to excitonic dynamics and their momentum-resolved photoemission signatures, which remains challenging in realistic materials. Here we develop an efficient first-principles framework combining real-time time-dependent density functional theory with a modified long-range-corrected exchange-correlation kernel, Floquet-band analysis, and time- and angle-resolved photoemission simulations. Using monolayer hexagonal boron nitride as a benchmark, we capture a subgap excitonic resonance and show that the resulting oscillatory excitonic field generates clear Floquet sidebands and band renormalization, even without temporal overlap between pump and probe pulses. Our approach establishes a practical and computationally efficient route for predicting nonequilibrium Floquet phenomena driven by collective excitations in quantum materials.

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Cite

BibTeXRIS
BibTeX
@article{li2026excitondriven,
  title = {{Exciton-driven Floquet engineering from first principles}},
  author = {Ruipeng Li and Benshu Fan and Umberto De Giovannini and Hannes Hübener and Angel Rubio},
  journal = {Npj Quantum Materials},
  year = {2026},
  month = oct,
  doi = {10.1038/s41535-026-00951-y},
  url = {https://doi.org/10.1038/s41535-026-00951-y},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Exciton-driven Floquet engineering from first principles
AU  - Ruipeng Li
AU  - Benshu Fan
AU  - Umberto De Giovannini
AU  - Hannes Hübener
AU  - Angel Rubio
PY  - 2026
DA  - 2026/10/28
JO  - Npj Quantum Materials
DO  - 10.1038/s41535-026-00951-y
UR  - https://doi.org/10.1038/s41535-026-00951-y
AB  - Floquet engineering uses periodic driving to tailor electronic structures and material properties out of equilibrium. Excitons offer a distinct route to this control: their electron-hole dynamics can act as an internal drive, enabling Floquet engineering beyond direct laser dressing. A microscopic description of this regime requires simultaneous access to excitonic dynamics and their momentum-resolved photoemission signatures, which remains challenging in realistic materials. Here we develop an efficient first-principles framework combining real-time time-dependent density functional theory with a modified long-range-corrected exchange-correlation kernel, Floquet-band analysis, and time- and angle-resolved photoemission simulations. Using monolayer hexagonal boron nitride as a benchmark, we capture a subgap excitonic resonance and show that the resulting oscillatory excitonic field generates clear Floquet sidebands and band renormalization, even without temporal overlap between pump and probe pulses. Our approach establishes a practical and computationally efficient route for predicting nonequilibrium Floquet phenomena driven by collective excitations in quantum materials.
SN  - 2397-4648
ER  -