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J Chem Phys. 2006 Dec 14;125(22):224106.

Influence of the exchange screening parameter on the performance of screened hybrid functionals.

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  • 1Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.

Abstract

This work reexamines the effect of the exchange screening parameter omega on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional. We show that variation of the screening parameter influences solid band gaps the most. Other properties such as molecular thermochemistry or lattice constants of solids change little with omega. We recommend a new version of HSE with the screening parameter omega=0.11 bohr(-1) for further use. Compared to the original implementation, the new parametrization yields better thermochemical results and preserves the good accuracy for band gaps and lattice constants in solids.

PMID:
17176133
[PubMed]
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