Back to Search
Start Over
Unveiling the Physics Behind Hybrid Functionals
- Source :
- The Journal of Physical Chemistry. a
- Publication Year :
- 2020
- Publisher :
- American Chemical Society (ACS), 2020.
-
Abstract
- We show that accurate exchange–correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.
Details
- ISSN :
- 15205215 and 10895639
- Volume :
- 124
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry A
- Accession number :
- edsair.doi.dedup.....ff61ad6da7be99e8c7bde9608d877fef