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Quantum defect as a powerful tool for studying Rydberg transition energies with density functional theory
- Source :
- International Journal of Quantum Chemistry. 106:3235-3241
- Publication Year :
- 2006
- Publisher :
- Wiley, 2006.
-
Abstract
- Quantum defect analysis is applied to time-dependent density functional theory (TDDFT) calculations of the Rydberg series of the He and Be atoms. The focus of the present study is on excitation energies obtained with different exchange-correlation potentials and kernels. Excitation energies are reobtained from the quantum defect values, and it is shown that these energies can be very accurately obtained from knowledge of the quantum defect alone. TDDFT results are compared within the adiabatic local density approximation for the case in which all virtual states are included in the calculation with results obtained when the number of states is truncated. Quantum defect analysis is used to demonstrate that truncation leads to serious errors. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
- Subjects :
- Physics
Time-dependent density functional theory
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
symbols.namesake
Quantum defect
Quantum mechanics
Rydberg formula
symbols
Density functional theory
Physical and Theoretical Chemistry
Local-density approximation
Atomic physics
Adiabatic process
Quantum
Excitation
Subjects
Details
- ISSN :
- 1097461X and 00207608
- Volume :
- 106
- Database :
- OpenAIRE
- Journal :
- International Journal of Quantum Chemistry
- Accession number :
- edsair.doi...........c6d9bf01fd205560c45c13105bf3131c