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Adiabatic approximation in nonperturbative time-dependent density-functional theory.

M Thiele1, E K U Gross, S Kümmel

  • 1Physikalisches Institut, Universität Bayreuth, Bayreuth, Germany.

Physical Review Letters
|June 4, 2008
PubMed
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We developed exact and approximate potentials for time-dependent density-functional theory. Memory effects are negligible in Helium atom double ionization, but we identified high-frequency regimes where the adiabatic approximation fails.

Area of Science:

  • Quantum mechanics
  • Computational chemistry
  • Atomic physics

Background:

  • Time-dependent density-functional theory (TDDFT) is a powerful quantum mechanical method.
  • Exchange-correlation potentials are crucial for TDDFT accuracy.
  • Understanding electron dynamics in strong fields is essential for atomic and molecular physics.

Purpose of the Study:

  • To construct the exact exchange-correlation potential within TDDFT.
  • To evaluate the performance of an adiabatic approximation to this potential.
  • To investigate memory effects in strong-field double ionization of Helium.

Main Methods:

  • Construction of the exact exchange-correlation potential in TDDFT.
  • Development of an adiabatic approximation to the exact potential.

Related Experiment Videos

  • Numerical simulations of strong-field double ionization of the Helium atom.

    • Main Results:

    • The exact and adiabatic potentials are nearly identical for Helium double ionization.
    • Memory effects are found to be negligible in this specific process.
    • The breakdown of the adiabatic approximation was identified at high-frequency excitations.
    • The nonadiabatic contribution to the exchange-correlation potential was explicitly calculated.

    Conclusions:

    • The adiabatic approximation is highly accurate for strong-field double ionization of Helium.
    • Memory effects are not significant in this nonlinear, nonperturbative electron dynamics regime.
    • High-frequency excitations necessitate considering nonadiabatic contributions for accurate TDDFT calculations.