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This study refines the Tao-Mo exchange functional for better accuracy in quantum chemistry calculations. It identifies issues with de-orbitalization methods, offering a more reliable approach for pure density functionals.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science
  • Density Functional Theory

Background:

  • The Tao-Mo exchange functional, while effective, suffers from an order-of-limits problem and unphysical behavior.
  • Previous regularization efforts improved the functional but introduced complexities.
  • De-orbitalization aims to convert orbital-dependent functionals into pure density functionals.

Purpose of the Study:

  • To de-orbitalize the simplified, regularized Tao-Mo (sregTM) exchange functional into a pure density functional.
  • To analyze the failures of the Mejía-Rodríguez and Trickey de-orbitalization strategy.
  • To develop and evaluate a more accurate de-orbitalization method for the sregTM functional.

Main Methods:

  • Regularization of the Tao-Mo exchange functional to create the sregTM version.
  • Application and analysis of the Mejía-Rodríguez and Trickey de-orbitalization strategy.
  • Development and testing of a modified de-orbitalization approach with peculiar parameterization.

Main Results:

  • The sregTM functional maintains performance comparable to previous regularized versions.
  • The Mejía-Rodríguez and Trickey strategy exhibits significant failures when applied to the sregTM functional and its predecessors.
  • A modified de-orbitalization method shows partial success but is not recommended due to error cancellation.
  • The study highlights the difficulty in correcting errors introduced by de-orbitalization in complex functionals.

Conclusions:

  • The de-orbitalization of the sregTM functional presents significant challenges.
  • The Mejía-Rodríguez and Trickey de-orbitalization approach is problematic for complex, two-indicator functionals.
  • Careful parameterization and analysis are crucial for developing reliable pure density functionals from orbital-dependent ones.