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This study benchmarks quantum chemistry dynamics methods against exact quantum many-body techniques for the Holstein model. The multiconfigurational Ehrenfest method shows promise, especially when validated by time-dependent density matrix renormalization group calculations.

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Area of Science:

  • Condensed matter physics
  • Quantum chemistry
  • Computational physics

Background:

  • The Holstein model is a key theoretical tool for studying electron-phonon interactions.
  • Accurate real-time dynamics simulations are crucial for understanding quantum systems.
  • Existing quantum chemistry methods have limitations in describing complex dynamics.

Purpose of the Study:

  • To benchmark various quantum chemistry dynamics methods against exact quantum many-body techniques.
  • To evaluate the performance of multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational Ehrenfest methods.
  • To assess the accuracy of these methods for the Holstein model across different system sizes and initial conditions.

Main Methods:

  • Benchmarking quantum chemistry methods (multitrajectory Ehrenfest, surface-hopping, multiconfigurational Ehrenfest) against exact quantum many-body techniques.
  • Studying the Holstein model, a paradigmatic model for electron-phonon coupling.
  • Utilizing time-dependent density matrix renormalization group with local basis optimization (DMRG-LBO) for exact dynamics in extended systems.

Main Results:

  • Multitrajectory Ehrenfest accurately captures only ultrashort time dynamics.
  • Surface-hopping methods offer better long-time accuracy but struggle with short-time coherences.
  • Multiconfigurational Ehrenfest significantly improves upon multitrajectory Ehrenfest and converges to exact results for small systems.

Conclusions:

  • Multiconfigurational Ehrenfest is a promising method for simulating quantum dynamics, with convergence dependent on the number of configurations for extended systems.
  • DMRG-LBO serves as a valuable benchmark for assessing the accuracy of quantum chemistry dynamics methods.
  • The study provides insights into the strengths and weaknesses of different quantum dynamics simulation techniques for condensed matter models.