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Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests.

Narbe Mardirossian1, John A Parkhill, Martin Head-Gordon

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New hybrid density functionals show systematic improvement for chemical problems, but challenges remain in addressing self-interaction errors in complex cases. Further research is needed for enhanced accuracy.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Advanced density functionals aim to improve the treatment of non-local exchange effects.
  • Hybrid density functionals combine Hartree-Fock and local exchange approximations.

Purpose of the Study:

  • To quantify advancements in new hybrid density functionals.
  • To identify areas for improvement in density functional theory (DFT).
  • To evaluate the performance of new functionals on diverse chemical problems.

Main Methods:

  • Evaluation of several new hybrid density functionals (ωB97, ωB97X, ωB97X-D, LRC-ωPBEh, M06, M06-2X, M06-HF).
  • Benchmarking on problems sensitive to exact exchange and correlation.
  • Testing applicability to cases outside parameterization, including excitation energies and thermochemistry.

Main Results:

  • New general hybrid functionals show systematic improvement over standard hybrids.
  • Performance is good for problems outside parameterization.
  • Significant self-interaction error persists in challenging cases.

Conclusions:

  • New density functionals offer improved performance but still face limitations.
  • Range-separated and kinetic-energy density-dependent functionals show comparable performance.
  • Evidence suggests complementary strengths among different functional types.