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Semilocal Kinetic Energy Density Functionals on Atoms and Diatoms.

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Accurate semilocal kinetic energy density functionals (KEDFs) are vital for orbital-free density functional theory. The Perdew-Constantin (PC) functional shows superior performance, enhanced by a Laplacian-dependent reduced density gradient for improved molecular predictions.

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Area of Science:

  • Computational physics
  • Quantum chemistry
  • Materials science

Background:

  • Accurate kinetic energy density functionals (KEDFs) are essential for orbital-free density functional theory (OF-DFT) methods.
  • Semilocal KEDFs are widely used but require stringent assessment for reliability.

Purpose of the Study:

  • To evaluate representative semilocal KEDFs using a rigorous performance indicator.
  • To identify strategies for improving the accuracy of KEDFs, particularly the Perdew-Constantin (PC) functional.

Main Methods:

  • Assessment of various semilocal KEDFs against reference data.
  • Analysis of the Perdew-Constantin (PC) functional's performance and its dependence on region selection.
  • Empirical construction of an augmented PC functional using a Laplacian-dependent reduced density gradient.

Main Results:

  • The Perdew-Constantin (PC) functional demonstrated superior accuracy in energy calculations compared to other tested functionals.
  • The Laplacian-dependent reduced density gradient was identified as an effective indicator for improving KEDF performance.
  • The augmented PC functional yielded accurate energies and provided qualitatively correct predictions for molecular stability and quantitative estimates for bond lengths.

Conclusions:

  • The developed augmented PC functional offers improved accuracy and reliability for orbital-free DFT calculations.
  • Region selection strategies, particularly those incorporating the Laplacian of the density, are crucial for enhancing KEDF performance.
  • This work provides a more robust KEDF for applications in computational physics and chemistry.