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Hybrid functionals including random phase approximation correlation and second-order screened exchange.

Joachim Paier1, Benjamin G Janesko, Thomas M Henderson

  • 1Department of Chemistry, Rice University, Houston, Texas 77005, USA.

The Journal of Chemical Physics
|March 10, 2010
PubMed
Summary

Density functional theory incorporating random phase approximation (RPA) correlation shows promise for van der Waals interactions but struggles with self-interaction error. Including second-order screened exchange corrects this error, improving dissociation energies for certain molecules.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Density functionals with random phase approximation (RPA) correlation are of recent interest due to their nonlocality and accuracy for van der Waals interactions.
  • RPA correlation, while effective for van der Waals forces, suffers from one-electron self-interaction error, leading to inaccuracies in stretched bond scenarios.

Purpose of the Study:

  • To investigate the impact of incorporating second-order screened exchange on RPA correlation.
  • To address the self-interaction error in RPA correlation, particularly for molecular dissociation.

Main Methods:

  • Utilizing density functionals with random phase approximation (RPA) correlation.
  • Implementing second-order screened exchange correction.
  • Performing molecular benchmark calculations using full-range and long-range corrected hybrids.

Main Results:

  • Second-order screened exchange successfully rectifies the self-interaction error in RPA correlation for stretched bonds.
  • The correction shows a generally small effect on RPA predictions for chemical properties.
  • Significant improvements were observed for the dissociation energies of H(2)(+), He(2)(+), and Ne(2)(+).

Conclusions:

  • Second-order screened exchange is a beneficial correction for RPA correlation, particularly for molecular dissociation problems.
  • This approach enhances the accuracy of density functional theory for systems with stretched bonds.