Self-interaction-free exchange-correlation functional for thermochemistry and kinetics.

Journal Article (Journal Article)

We develop a self-interaction-free exchange-correlation functional which is very accurate for thermochemistry and kinetics. This is achieved by theoretical construction of the functional form and nonlinear fitting. We define a simple interpolation of the adiabatic connection that uses exact exchange, generalized gradient approximation (GGA) and meta-GGA functionals. The performance is optimized by fitting a small number of empirical parameters. Overall the new functional improves significantly upon hybrids and meta-GGAs while correctly describing one-electron systems. The mean absolute error on a large set of reaction barriers is reduced to 1.99 kcal/mol.

Full Text

Duke Authors

Cited Authors

  • Mori-Sánchez, P; Cohen, AJ; Yang, W

Published Date

  • March 2006

Published In

Volume / Issue

  • 124 / 9

Start / End Page

  • 91102 -

PubMed ID

  • 16526838

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.2179072


  • eng