A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionals

Published

Journal Article

© 2015 Taylor & Francis. We present here a comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid (DH) functionals, which follow two different kinds of implementations. Emphasis has been laid on examining the fractional charge behaviours in relation to delocalisation errors of approximate functionals. Results on using frontier orbital energies in predicting ionisation potentials, electron affinities and fundamental gaps, energies along the minimum energy path for the hydrogen-abstraction reaction of Cl + HCH3 → HCl + CH3, as well as the optimised bond length alternations in polyacetylenes are presented, which clearly demonstrate the superiority of the DH functionals over the conventional functionals, in particular, the usefulness of the xDH-PBE0 functional.

Full Text

Cited Authors

  • Su, NQ; Xu, X

Published Date

  • April 17, 2016

Published In

Volume / Issue

  • 114 / 7-8

Start / End Page

  • 1207 - 1217

Electronic International Standard Serial Number (EISSN)

  • 1362-3028

International Standard Serial Number (ISSN)

  • 0026-8976

Digital Object Identifier (DOI)

  • 10.1080/00268976.2015.1129462

Citation Source

  • Scopus