Abstract
A new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not all satisfied by existing functionals in the literature. The new functional gives good atomic correlation energies, and, in conjunction with previous gradient-corrected exchange functionals and exact-exchange mixing, excellent thermochemistry in the G2 benchmarks of Pople and co-workers.
Keywords
ThermochemistryMixing (physics)Statistical physicsDensity functional theorySimple (philosophy)ChemistryThermodynamicsComputational chemistryPhysicsQuantum mechanics
Affiliated Institutions
Related Publications
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics
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 f...
A novel form for the exchange-correlation energy functional
A new approximate form for the exchange-correlation energy functional is developed. The form is based on the density matrix expansion (DME) for the exchange functional [R. M. Ko...
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn–Sham density-functional theory with ‘‘gradient corrected’’ exchange-...
Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction
In an earlier paper [A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], Kohn–Sham density-functional calculations of the total atomization energies of the 55 molecules of the Gaussia...
Density Functionals with Broad Applicability in Chemistry
Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is ...
Publication Info
- Year
- 1996
- Type
- article
- Volume
- 104
- Issue
- 3
- Pages
- 1040-1046
- Citations
- 2698
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
2698
OpenAlex
Cite This
Axel D. Becke
(1996).
Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing.
The Journal of Chemical Physics
, 104
(3)
, 1040-1046.
https://doi.org/10.1063/1.470829
Identifiers
- DOI
- 10.1063/1.470829