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Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics.

Lionel Lacombe1, Neepa T Maitra1

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This summary is machine-generated.

Simulating electron-ion dynamics with approximate functionals yields different results depending on the method. Evaluating functionals near the ground state, using linear-response surfaces, offers more accurate charge transfer dynamics.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Materials science

Background:

  • Time-dependent density functional theory (TDDFT) is crucial for simulating electron-ion dynamics.
  • Ehrenfest dynamics offer two theoretically identical approaches for TDDFT simulations.
  • Approximate functionals can introduce inaccuracies in quantum dynamics simulations.

Purpose of the Study:

  • To compare the accuracy of two TDDFT propagation schemes within Ehrenfest dynamics.
  • To investigate the impact of approximate functionals on simulated electron-ion dynamics.
  • To identify the more reliable method for charge transfer simulations.

Main Methods:

  • Propagating time-dependent electronic Kohn-Sham equations.
  • Propagating electronic coefficients on surfaces from linear-response calculations.
  • Utilizing an exactly solvable model for charge transfer simulations.

Main Results:

  • Approximate functionals lead to qualitatively different dynamics in the two propagation schemes.
  • The linear-response surface approach shows higher accuracy for charge transfer.
  • Functionals evaluated near the ground state domain perform better.

Conclusions:

  • The linear-response surface approach is more accurate for TDDFT simulations with approximate functionals.
  • This finding has significant implications for interpreting time-resolved spectroscopy data.
  • Further research should focus on improving functionals for excited-state dynamics.