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What Makes a Density Functional Approximation Good? Insights from the Left Fukui Function.

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Summary
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This study tests the Fukui function accuracy of density functional approximations for Li, C, and F. Some functionals excel at electron densities but not Fukui functions, with TPSSh, SOGGA11X, and B2PLYP performing well on both.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • The Fukui function is crucial for predicting chemical reactivity.
  • Density functional approximations (DFAs) are widely used but their accuracy varies.
  • Evaluating DFAs for Fukui function prediction is essential for reliable chemical simulations.

Purpose of the Study:

  • To propose, justify, and test the chemically relevant left Fukui function for Li, C, and F atoms.
  • To assess the performance of various density functional approximations (DFAs) in calculating Fukui functions.
  • To compare DFA performance for Fukui functions against their performance for electron densities and energies.

Main Methods:

  • Calculation of the left Fukui function for Li, C, and F using a range of DFAs.
  • Systematic analysis of DFA performance based on accuracy for Fukui functions and electron densities.
  • Comparison with existing literature data on energies and ionization potentials.

Main Results:

  • Significant variation in DFA performance for Fukui functions was observed.
  • Functionals can be accurate for electron densities but inaccurate for Fukui functions, and vice versa.
  • TPSSh, SOGGA11X, and B2PLYP demonstrated strong performance for both electron densities and Fukui functions.
  • Several Minnesota functionals showed improved performance for Fukui functions compared to electron densities.

Conclusions:

  • The accuracy of DFAs for electron densities does not guarantee accuracy for Fukui functions.
  • Specific functionals like TPSSh, SOGGA11X, and B2PLYP are recommended for accurate Fukui function calculations.
  • New optimization strategies for DFAs are suggested based on these findings.