English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We propose hybrid schemes incorporating exact exchange intothermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai,J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocalexchange effects. With a few simple modifications, global and range-separatedhybrid functionals in Kohn-Sham density functional theory (KS-DFT) can becombined seamlessly with TAO-DFT. In comparison with global hybrid functionalsin KS-DFT, the resulting global hybrid functionals in TAO-DFT yield promisingperformance for systems with strong static correlation effects (e.g., thedissociation of H2 and N2, twisted ethylene, and electronic properties oflinear acenes), while maintaining similar performance for systems withoutstrong static correlation effects. Besides, a reasonably accurate descriptionof noncovalent interactions can be efficiently achieved through the inclusionof dispersion corrections in hybrid TAO-DFT. Relative to semilocal densityfunctionals in TAO-DFT, global hybrid functionals in TAO-DFT are generallysuperior in performance for a wide range of applications, such asthermochemistry, kinetics, reaction energies, and optimized geometries.

Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes