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Interrogating the Becke'05 density functional for non-locality information.

Stephen G Dale1, Erin R Johnson1, Axel D Becke1

  • 1Department of Chemistry, Dalhousie University, 6274 Coburg Rd. P.O. Box 15000, Halifax, Nova Scotia B3H 4R2, Canada.

The Journal of Chemical Physics
|October 23, 2017
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Summary
This summary is machine-generated.

The B05min method optimizes density-functional theory functionals by naturally incorporating non-locality. This approach improves dipole moment calculations for molecules and determines optimal parameters for hybrid and long-range corrected functionals.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Density-functional theory (DFT) faces challenges with non-locality, impacting accuracy in chemical predictions.
  • Existing DFT approximations struggle with determining optimal parameters for exact exchange and range separation.
  • Becke's B05 functional was a pioneering non-local correlation model designed for exact exchange.

Purpose of the Study:

  • To introduce and evaluate the B05min variational procedure for optimizing DFT functionals.
  • To investigate if the B05 functional's inherent physics can address non-locality issues.
  • To determine optimal exact-exchange mixing fractions and range parameters for hybrid and long-range corrected functionals.

Main Methods:

  • Development of the B05min variational procedure.
  • Computation of dipole moments for 52 small molecules using B05min.
  • Comparison of B05min results with parent hybrid and long-range corrected functionals.

Main Results:

  • B05min yields improved dipole moments compared to standard hybrid and long-range corrected functionals.
  • The method provides a priori optimal exact-exchange mixing fractions and range parameters.
  • Optimized parameters derived from B05min align with experimentally fitted values from literature.

Conclusions:

  • The B05min variational procedure offers a robust method for optimizing DFT functionals.
  • It effectively addresses non-locality issues and improves the accuracy of molecular property predictions.
  • B05min provides a systematic way to determine optimal parameters for widely used DFT functionals.