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Orbital-free tensor density functional theory.

Igor V Ovchinnikov1, Daniel Neuhauser

  • 1Department of Chemistry and Biochemistry, University of California at Los Angeles, Los Angeles, California 90095-1569, USA.

The Journal of Chemical Physics
|January 21, 2006
PubMed
Summary
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We introduce new time-dependent orbital-free theories beyond current-density methods. These theories enable large-scale simulations of particle kinetics and collective excitations in quantum systems.

Area of Science:

  • Quantum mechanics
  • Condensed matter physics
  • Computational physics

Background:

  • Current density functional theories (DFT) are limited in describing time-dependent quantum systems.
  • Orbital-free DFT methods offer computational advantages but require advanced theoretical frameworks.
  • Understanding particle kinetics and collective excitations is crucial in many-body systems.

Purpose of the Study:

  • To develop novel time-dependent orbital-free density-based theories.
  • To extend beyond conventional current-density approximations.
  • To enable efficient large-scale simulations of dynamic quantum phenomena.

Main Methods:

  • Formulation of a family of time-dependent orbital-free theories.
  • Analysis of the first two theories in the proposed family.

Related Experiment Videos

  • Characterization of physical quantities related to the one-particle density matrix and particle kinetics.

    • Main Results:

    • The lowest-order theory corresponds to quantum hydrodynamics.
    • The second theory predicts both longitudinal plasmon and transverse phonon collective excitations.
    • These excitations are linked to elementary excitations in Fermi liquids.

    Conclusions:

    • The proposed theories provide a new framework for orbital-free simulations.
    • They extend the description of quantum systems beyond current-density approaches.
    • Feasibility of large-scale time-dependent and stationary simulations is enhanced.