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J Chem Phys. 2009 Jul 28;131(4):044108. doi: 10.1063/1.3185673.

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

Author information

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

Abstract

Long-range-corrected hybrids, which incorporate all of the long-range exact exchange interaction, improve performance for a host of molecular properties. The long-range portion of exact exchange is both computationally and formally problematic in solids, and screened hybrids therefore eliminate it. While screened hybrids give similar results to their parent global hybrids for many molecular properties, one may worry that they perform poorly for those properties that are improved by the long-range-correction procedure. In this paper, we show that at least for the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid, this is not the case; for many properties improved by long-range-correction, screened hybrids and global hybrids deliver essentially the same results. We suggest that this is because screened hybrids and global hybrids have fundamentally the same many-electron self-interaction error. We also introduce some small revisions to our computational implementation of the HSE screened hybrid, and we recommend these revisions for future applications of HSE.

PMID:
19655838
DOI:
10.1063/1.3185673

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