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Time-dependent density functional theory of classical fluids.

Garnet Kin-Lic Chan1, Reimar Finken

  • 1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, USA.

Physical Review Letters
|May 21, 2005
PubMed
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We developed a time-dependent density functional theory for classical fluids, enabling accurate hydrodynamical effect predictions. This new framework offers a practical scheme analogous to quantum Kohn-Sham theory.

Area of Science:

  • Statistical Mechanics
  • Fluid Dynamics
  • Density Functional Theory

Background:

  • Classical fluids exhibit complex dynamics.
  • Existing theories often lack a rigorous microscopic foundation for hydrodynamics.

Purpose of the Study:

  • To establish a time-dependent density functional theory (TDDFT) for classical fluids.
  • To develop a practical scheme for incorporating hydrodynamical effects.
  • To connect microscopic dynamics to macroscopic fluid behavior.

Main Methods:

  • Formulation of a stationary action principle for fluid density.
  • Development of a Kohn-Sham-like scheme for density evolution.
  • Analysis of the adiabatic limit to recover existing theories.

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Main Results:

  • A rigorous TDDFT for classical fluids is established.
  • A practical computational scheme for hydrodynamical effects is introduced.
  • The theory successfully recovers phenomenological models in the adiabatic limit.

Conclusions:

  • The developed TDDFT provides a unified framework for classical fluids.
  • It bridges microscopic dynamics and macroscopic hydrodynamics.
  • This work offers a new avenue for simulating and understanding fluid behavior.