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Yasumitsu Suzuki1, Lionel Lacombe2, Kazuyuki Watanabe1

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Peak and valley structures in time-dependent density functional theory are vital for understanding electron scattering. Adiabatic approximations miss these, underestimating scattering, while nonadiabatic approximations show partial success but fail to capture reflection accurately.

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Area of Science:

  • Quantum mechanics
  • Computational chemistry
  • Condensed matter physics

Background:

  • Accurate modeling of electron scattering is essential for understanding molecular and material properties.
  • Time-dependent density functional theory (TDDFT) is a powerful tool for studying dynamic electronic processes.
  • Standard approximations in TDDFT often struggle with non-adiabatic effects.

Purpose of the Study:

  • To identify key features in the exact exchange-correlation potential of TDDFT.
  • To investigate the role of these features in time-resolved electron scattering.
  • To evaluate the performance of different TDDFT approximations in capturing scattering phenomena.

Main Methods:

  • Analysis of peak and valley structures in the exact exchange-correlation potential.
  • Simulations of electron scattering in a model one-dimensional system.
  • Comparison of results from adiabatic and nonadiabatic TDDFT approximations.

Main Results:

  • Specific peak and valley structures in the exact potential are crucial for electron scattering.
  • Adiabatic approximations significantly underestimate scattering probabilities by missing these structures.
  • A nonadiabatic approximation captures electron approach but fails to accurately model reflection.

Conclusions:

  • The identified potential structures are critical for accurate electron scattering simulations.
  • Underestimation of scattering in previous studies may stem from the limitations of adiabatic approximations.
  • Further development of nonadiabatic functionals is needed to accurately describe electron reflection.