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Updated: Mar 27, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Bootstrap embedding for interacting electrons in phonon coherent-state mean field.

Shariful Islam1, Joel Bierman2, Yuan Liu1,2,3

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|March 26, 2026
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We introduce a new computational framework for studying interacting electrons and phonons. This method offers significant speed advantages for large systems, particularly in localized electronic states.

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Area of Science:

  • Condensed Matter Physics
  • Computational Quantum Chemistry
  • Materials Science

Background:

  • Accurately modeling interacting electron-phonon systems is crucial for understanding material properties.
  • Existing methods often struggle with computational scaling for large systems.
  • Developing efficient and accurate theoretical frameworks remains an active research area.

Purpose of the Study:

  • To develop a novel computational framework for the ground state of interacting electrons coupled to a phonon mean field.
  • To enable efficient treatment of large lattice systems in electron-phonon interactions.
  • To provide a computationally advantageous alternative to existing methods like DMRG.

Main Methods:

  • A Fermi-Bose bootstrap embedding framework combining electron correlation with phonon mean-field treatment.
  • Self-consistent coherent-state mean-field approach for phonons.
  • Modeling the system as correlated electrons in a self-consistent potential landscape.
  • Finite-size scaling to extrapolate to infinite system size.

Main Results:

  • Demonstrated convergence for system sizes up to 350 sites for the 1D Hubbard-Holstein model.
  • Achieved an orders-of-magnitude runtime advantage over Density Matrix Renormalization Group (DMRG) for small systems.
  • Identified optimal performance in localized regimes (Mott insulator, small polaron) and limitations in delocalized regions (Peierls transition).

Conclusions:

  • The developed Fermi-Bose bootstrap embedding framework is computationally efficient for large electron-phonon systems.
  • The method excels in localized regimes but shows limitations where quantum phonon fluctuations are significant.
  • This work provides a valuable tool for studying complex correlated materials, with potential for further refinement.