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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

Orbital optimized double-hybrid density functionals.

Roberto Peverati1, Martin Head-Gordon

  • 1Department of Chemistry, University of California, Berkeley, California 94720, USA.

The Journal of Chemical Physics
|July 19, 2013
PubMed
Summary
This summary is machine-generated.

This study introduces novel orbital-optimized double-hybrid (OO-DH) density functionals. These new functionals address limitations of traditional DH methods, improving accuracy for chemical simulations.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Double-hybrid (DH) density functionals are widely used in computational chemistry.
  • Conventional DH functionals employ a non-iterative perturbative correction for correlation energy.
  • This approach can lead to artifacts like first derivative discontinuities.

Purpose of the Study:

  • To develop a new class of double-hybrid (DH) density functionals that are fully orbital optimized (OO).
  • To resolve artifacts associated with conventional DH functionals.
  • To introduce and test new non-empirical OO-DH functionals.

Main Methods:

  • Developing fully orbital-optimized double-hybrid (OO-DH) functionals.
  • Deriving two non-empirical OO-DH functionals (OO-PBE0-DH and OO-PBE0-2) from existing PBE-based DH functionals.
  • Testing the new functionals on various chemical problems including bonded, non-bonded, and symmetry-breaking scenarios.

Main Results:

  • The developed OO-DH functionals successfully resolve artifacts like first derivative discontinuities.
  • The new functionals demonstrate promising performance across a range of chemical problems.
  • OO-PBE0-DH and OO-PBE0-2 offer improved accuracy compared to conventional DH functionals.

Conclusions:

  • Orbital optimization in the presence of all correlation offers a significant improvement over perturbative corrections in DH functionals.
  • The new OO-DH functionals provide a more robust and accurate approach for electronic structure calculations.
  • This work paves the way for more reliable computational chemistry predictions.