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Local Density Approximation for the Short-Range Exchange Free Energy Functional.

Fengyuan Xuan1, Jeng-Da Chai2,2,2, Haibin Su3

  • 1Centre for Advanced 2D Materials, National University of Singapore, Block S16, Level 6, 6 Science Drive 2, Singapore 117546, Singapore.

ACS Omega
|August 29, 2019
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Summary

This study provides an accurate analytical parametrization for the short-range (SR) exchange free energy of the uniform electron gas (UEG). This advances density functional theory by offering a new local density approximation for SR exchange functionals.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Chemistry
  • Computational Physics

Background:

  • The uniform electron gas (UEG) is a fundamental model in condensed matter physics.
  • Accurate calculation of exchange-free energy is crucial for electronic structure methods.
  • Short-range (SR) interelectronic interactions require specific treatment in UEG models.

Purpose of the Study:

  • To derive analytical expressions for the SR exchange free energy per particle of the UEG.
  • To develop an accurate analytical parametrization for the SR exchange free energy.
  • To establish a local density approximation for SR exchange free energy functionals.

Main Methods:

  • Examination of analytical expressions for SR exchange free energy at low and high temperatures.
  • Development of an analytical parametrization based on electron density, temperature, and range-separation parameter.
  • Application of the local density approximation.

Main Results:

  • An accurate analytical parametrization for the SR exchange free energy per particle of the UEG was obtained.
  • The parametrization is valid as a function of electron density, temperature, and range-separation parameter.
  • The derived parametrization serves as a local density approximation for SR exchange functionals.

Conclusions:

  • The developed parametrization is a key step towards accurate range-separated hybrid functionals.
  • This work impacts finite-temperature density functional theory and thermally assisted-occupation density functional theory.
  • The findings provide a foundation for improved electronic structure calculations in various systems.