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Classical density-functional theory applied to the solid state.

James F Lutsko1, Cédric Schoonen1

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Summary
This summary is machine-generated.

This study introduces a stable classical density-functional theory (cDFT) implementation for hard-sphere potentials, improving numerical robustness. The new method accurately predicts phase diagrams for various potentials, including molecular and colloidal systems.

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Area of Science:

  • Computational physics
  • Materials science
  • Statistical mechanics

Background:

  • Classical density-functional theory (cDFT) models pair potentials using hard-sphere and mean-field terms.
  • Existing cDFT implementations face numerical instabilities due to functional design or inconsistent component mixing.

Purpose of the Study:

  • To present a novel, numerically stable cDFT implementation for hard-sphere potentials.
  • To enhance the robustness and consistency of cDFT calculations.
  • To accurately predict phase diagrams for diverse potentials.

Main Methods:

  • Developed a new cDFT implementation utilizing a demonstrably stable hard-sphere functional.
  • Ensured consistent real- and Fourier-space component handling.
  • Calculated solid-state phase diagrams using Lennard-Jones and novel potentials.

Main Results:

  • The new implementation exhibits superior numerical stability and robustness.
  • Phase diagrams were accurately reproduced for both standard and novel potentials.
  • Gaussian approximations were found to be nearly as effective as finite difference methods for these calculations.

Conclusions:

  • The presented cDFT implementation offers a reliable and robust approach for phase diagram calculations.
  • The method is versatile, applicable to potentials ranging from molecular to colloidal systems.
  • Computationally efficient Gaussian approximations provide a viable alternative for specific applications.