Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals.
Published
Journal Article
In this work, we examine the fractional charge behaviors of doubly hybrid (DH) functionals. By plotting the ground-state energies E and energy derivatives for atoms and molecules with fractional electron numbers N, we directly quantify the delocalization errors of some representative DH functionals such as B2PLYP, XYG3, and XYGJ-OS. Numerical assessments on ionization potentials (IPs), electron affinities (EAs), and fundamental gaps, from either integer number calculations or energy derivative calculations, are provided. It is shown that the XYG3 type of DH functionals gives good agreement between their energy derivatives and the experimental IPs, EAs, and gaps, as expected from their nearly straight line fractional charge behaviors.
Full Text
Duke Authors
Cited Authors
- Su, NQ; Yang, W; Mori-Sánchez, P; Xu, X
Published Date
- October 2014
Published In
Volume / Issue
- 118 / 39
Start / End Page
- 9201 - 9211
PubMed ID
- 24844969
Pubmed Central ID
- 24844969
Electronic International Standard Serial Number (EISSN)
- 1520-5215
International Standard Serial Number (ISSN)
- 1089-5639
Digital Object Identifier (DOI)
- 10.1021/jp5029992
Language
- eng