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Relaxation in time-dependent current-density-functional theory.

Roberto D'Agosta1, Giovanni Vignale

  • 1Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA.

Physical Review Letters
|February 21, 2006
PubMed
Summary
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Time-dependent current-density-functional theory shows that system evolution irreversibly leads to equilibrium. Energy dissipation in the Kohn-Sham system connects to entropy production in the real many-electron system.

Area of Science:

  • Quantum mechanics
  • Condensed matter physics
  • Computational chemistry

Background:

  • Understanding the dynamics of many-electron systems is crucial in various scientific fields.
  • Systems often start in nonequilibrium states and evolve towards equilibrium.
  • Current-density-functional theory (CDFT) provides a framework for studying electronic systems.

Purpose of the Study:

  • To investigate the relaxation dynamics of closed many-electron systems from nonequilibrium initial states.
  • To analyze the role of time-dependent exchange-correlation potentials in driving systems towards equilibrium.
  • To establish a connection between energy dissipation and entropy production during the relaxation process.

Main Methods:

  • Application of time-dependent current-density-functional theory (TDCDFT).

Related Experiment Videos

  • Utilizing self-consistent unitary time evolution.
  • Analysis of the Kohn-Sham system as a noninteracting reference.

    • Main Results:

    • Demonstrated that the unitary time evolution governed by the exchange-correlation vector potential irreversibly drives the system to equilibrium.
    • Established a relationship between the energy dissipated in the Kohn-Sham system and the entropy produced in the real many-electron system.
    • Provided insights into the fundamental processes governing the approach to equilibrium in quantum systems.

    Conclusions:

    • TDCDFT offers a robust theoretical framework for studying nonequilibrium dynamics.
    • The exchange-correlation potential plays a key role in the irreversible relaxation towards equilibrium.
    • Energy dissipation and entropy production are intrinsically linked during the approach to equilibrium in many-electron systems.