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Related Experiment Videos

Time-dependent density functional theory.

M A L Marques1, E K U Gross

  • 1Institut fur Theoretische Physik, Freie Universitat Berlin, Arnimallee 14, D-14195 Berlin, Germany. marques@tddft.org

Annual Review of Physical Chemistry
|May 1, 2004
PubMed
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Time-dependent density functional theory (TDDFT) offers an exact quantum mechanics reformulation using electron density. This review covers TDDFT foundations and applications in linear and nonlinear regimes, crucial for understanding material interactions.

Area of Science:

  • Quantum Mechanics
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Time-dependent density functional theory (TDDFT) reformulates quantum mechanics using electron density instead of wave functions.
  • The Kohn-Sham equations are solved to determine time-dependent density, with exchange-correlation potential approximations.
  • TDDFT applies to systems with small external potentials (linear regime) and strong potentials (nonlinear regime).

Purpose of the Study:

  • To provide a comprehensive overview of Time-dependent density functional theory (TDDFT).
  • To discuss the theoretical foundations of TDDFT.
  • To present applications of TDDFT in both linear and nonlinear regimes.

Main Methods:

  • Solving auxiliary noninteracting Schrodinger equations (Kohn-Sham equations).

Related Experiment Videos

  • Utilizing linear response theory for small external potentials.
  • Full numerical solution of time-dependent Kohn-Sham equations for strong external potentials.

    • Main Results:

    • TDDFT provides an exact reformulation of time-dependent quantum mechanics.
    • Linear response theory is applicable for calculating photoabsorption spectra.
    • Full TDDFT solutions are necessary for strong external potentials, such as intense laser fields.

    Conclusions:

    • TDDFT is a versatile theoretical framework for studying quantum systems.
    • The choice between linear response and full solution depends on the strength of the external potential.
    • TDDFT is applicable to a wide range of phenomena, from spectroscopy to strong-field interactions.