Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model
โ Scribed by Adamo, Carlo; Scuseria, Gustavo E.; Barone, Vincenzo
- Book ID
- 115514136
- Publisher
- American Institute of Physics
- Year
- 1999
- Tongue
- English
- Weight
- 328 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.479571
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๐ SIMILAR VOLUMES
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied. Excitation energies of the helium and beryllium atoms are calculated, both from the exact Kohn-Sham ground-state pote
Starting from a formally exact density-functional representation of the frequencydependent linear density response and exploiting the fact that the latter has poles at the true excitation energies, we develop a density-functional method for the calculation of excitation energies. Simple additive cor