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Haimi Nguyen1, Arkajit Mandal2, Ankit Mahajan1

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This summary is machine-generated.

We compared two semiclassical methods for calculating spectral functions in electron-phonon systems. Both methods show promise for accurate, efficient ab initio polaron modeling.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Chemistry
  • Computational Materials Science

Background:

  • The spectral function is crucial for interpreting angle-resolved photoemission spectroscopy (ARPES) experiments.
  • Understanding electron-phonon interactions is key to describing charge transport in materials.

Purpose of the Study:

  • To investigate and compare the performance of two semiclassical methods: the mean-field Ehrenfest method and the mapping approach to surface hopping.
  • To evaluate these methods for calculating the spectral function of a single charge interacting with phonons on a lattice.
  • To assess their applicability to ab initio polaron models.

Main Methods:

  • Semiclassical dynamics simulations.
  • Mean-field Ehrenfest method.
  • Mapping approach to surface hopping.
  • Investigation of the one-dimensional Holstein model.

Main Results:

  • Both the mean-field Ehrenfest method and the mapping approach to surface hopping were applied to calculate spectral functions.
  • The performance of these methods was compared across varying electron-phonon coupling strengths and lattice sizes.
  • The study identified the relative strengths and weaknesses of each semiclassical approach.
  • Demonstrated efficient and accurate application to ab initio polaron models.

Conclusions:

  • Semiclassical approaches offer a computationally inexpensive route to calculating spectral properties in electron-phonon-coupled systems.
  • These methods provide encouraging accuracy for realistic material simulations.
  • The findings facilitate the study of polarons and related phenomena in condensed matter systems.