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

Aliaksandr V. Krukau; Oleg A. Vydrov; Artur F. Izmaylov; Gustavo E. Scuseria · The Journal of Chemical Physics · 2006

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Author / responsible party
Aliaksandr V. Krukau; Oleg A. Vydrov; Artur F. Izmaylov; Gustavo E. Scuseria
Publisher
The Journal of Chemical Physics
Year
2006
Language
English

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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.

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APA 7

Krukau, A. V, Vydrov, O. A, Izmaylov, A. F, & Scuseria, G. E. (2006). Influence of the exchange screening parameter on the performance of screened hybrid functionals. https://doi.org/10.1063/1.2404663

MLA

Krukau, Aliaksandr V, et al. "Influence of the exchange screening parameter on the performance of screened hybrid functionals." 2006. https://doi.org/10.1063/1.2404663.

Chicago

Krukau, Aliaksandr V, Oleg A. Vydrov, Artur F. Izmaylov, and Gustavo E. Scuseria. 2006. "Influence of the exchange screening parameter on the performance of screened hybrid functionals.". https://doi.org/10.1063/1.2404663.

Harvard

Krukau, A. V. et al. 2006, Influence of the exchange screening parameter on the performance of screened hybrid functionals, The Journal of Chemical Physics, available at: https://doi.org/10.1063/1.2404663 [Accessed 8 Aug. 2026].

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Title
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Author / contributors
Aliaksandr V. Krukau; Oleg A. Vydrov; Artur F. Izmaylov; Gustavo E. Scuseria
Publisher
The Journal of Chemical Physics
Publication year
2006
Language
English

Subjects

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Parametrization (atmospheric modeling); Lattice constant; Thermochemistry; Hybrid functional; Lattice (music); Omega; Band gap; Bohr model; Chemistry; Thermodynamics; Materials science; Computational chemistry
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