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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Local hybrids as a perturbation to global hybrid functionals.

Robin Haunschild1, Benjamin G Janesko, Gustavo E Scuseria

  • 1Department of Chemistry, Rice University, Houston, Texas 77005, USA. rh8@rice.edu

The Journal of Chemical Physics
|June 24, 2010
PubMed
Summary

New local hybrid functionals improve accuracy for molecular thermochemistry and reaction barriers. These computational chemistry methods offer better predictions than existing global hybrid models.

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