Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality
β Scribed by Constantin, Lucian A.; Fabiano, E.; Della Sala, F.
- Book ID
- 120319611
- Publisher
- American Chemical Society
- Year
- 2013
- Tongue
- English
- Weight
- 931 KB
- Volume
- 9
- Category
- Article
- ISSN
- 1549-9618
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π SIMILAR VOLUMES
We present in this work self-consistent density functional theory DFT calculations on atomic electron affinities performed with nonlocal exchange and a local Coulomb correlation functionals. The exchange functionals are the weighted spin-density Ε½ . Ε½ . approximation WSDA symmetrized following the i
Nonlocal contributions to the correlation energy for diatomics are studied. We find a linear dependence on the number of electrons for small molecules when considering the Thomas-Fermi model. A linear dependence of a nonlocal contribution to correlation energy of diatomics on internuclear distance i