Abstract
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 1.99kcal∕mol.
Keywords
ThermochemistryKineticsCorrelationChemistryThermodynamicsMathematicsPhysical chemistryPhysics
MeSH Terms
KineticsModelsChemicalModelsTheoreticalTemperatureThermodynamics
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Publication Info
- Year
- 2006
- Type
- article
- Volume
- 124
- Issue
- 9
- Pages
- 91102-91102
- Citations
- 191
- Access
- Closed
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Cite This
Paula Mori‐Sánchez,
Aron J. Cohen,
Weitao Yang
(2006).
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics.
The Journal of Chemical Physics
, 124
(9)
, 91102-91102.
https://doi.org/10.1063/1.2179072
Identifiers
- DOI
- 10.1063/1.2179072
- PMID
- 16526838