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Can short-range hybrids describe long-range-dependent properties?

Thomas M Henderson1, Artur F Izmaylov, Giovanni Scalmani

  • 1Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005-1892, USA. th4@rice.edu

The Journal of Chemical Physics
|August 7, 2009
PubMed
Summary

Screened hybrids, like the Heyd-Scuseria-Ernzerhof (HSE) method, perform comparably to global hybrids for molecular properties. This is because both methods share similar many-electron self-interaction errors, even when long-range exchange is excluded.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Long-range-corrected hybrid functionals enhance molecular property predictions by including exact exchange.
  • The long-range component of exact exchange presents computational and formal challenges in solid-state calculations.
  • Screened hybrid functionals, such as HSE, omit this long-range exact exchange to address these challenges.

Purpose of the Study:

  • To investigate if screened hybrid functionals, specifically HSE, maintain accuracy for properties improved by long-range correction.
  • To compare the performance of screened hybrids against global hybrids for various molecular properties.
  • To understand the underlying reasons for the performance of screened hybrids in solids.

Main Methods:

  • Utilized the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional for calculations.
  • Compared HSE results with those from parent global hybrid functionals.
  • Analyzed the impact of excluding long-range exact exchange on molecular properties.

Main Results:

  • Screened hybrids, including HSE, yield results comparable to global hybrids for many properties.
  • The performance of HSE is not negatively impacted by the omission of long-range exact exchange.
  • Both screened and global hybrids exhibit similar many-electron self-interaction errors.

Conclusions:

  • Screened hybrid functionals, particularly HSE, are reliable for predicting molecular properties, even those benefiting from long-range correction.
  • The shared self-interaction error explains the comparable performance between screened and global hybrids.
  • Recommended minor revisions to the computational implementation of HSE for future studies.