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Time-dependent exchange-correlation current density functionals with memory.

Yair Kurzweil1, Roi Baer

  • 1Department of Physical Chemistry and the Lise Meitner Minerva-Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.

The Journal of Chemical Physics
|November 6, 2004
PubMed
Summary
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This study introduces a new time-dependent density functional theory method that includes "memory" effects. This approach enhances accuracy by considering past electron densities for improved exchange-correlation potentials.

Area of Science:

  • Quantum Chemistry
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Current time-dependent density functional theory (TDDFT) relies on adiabatic functionals, limiting accuracy.
  • Adiabatic functionals use only the present electron density to determine the effective potential.
  • This approximation neglects the history of electron density, impacting dynamic property calculations.

Purpose of the Study:

  • To develop a more accurate TDDFT method by incorporating memory effects into exchange-correlation potentials.
  • To formulate causal potentials that depend on the past electron density and velocity field.
  • To ensure the theoretical framework is consistent with fundamental physical principles like causality and Galilean invariance.

Main Methods:

  • Formulation of the action on the Keldysh contour for electrons in electromagnetic fields.

Related Experiment Videos

  • Derivation of Kohn-Sham equations incorporating memory effects.
  • Construction of a specific Galilean-invariant action functional for the exchange-correlation potential.

    • Main Results:

    • A causal exchange-correlation potential dependent on past electron densities and velocity is derived.
    • Explicit demonstration that the net exchange-correlation Lorentz force is zero.
    • The developed potential is consistent with known dynamical properties of the homogeneous electron gas in the linear response limit.

    Conclusions:

    • The proposed method extends TDDFT beyond adiabatic approximations by including memory effects.
    • The derived potentials ensure causality and Galilean invariance, crucial for accurate dynamic simulations.
    • This work provides a foundation for more sophisticated TDDFT calculations of electronic dynamics.