Ensemble-Density functional theory for excited states
| ISSN: |
0020-7608
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|---|---|
| Keywords: |
Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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| Source: |
Wiley InterScience Backfile Collection 1832-2000
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| Topics: |
Chemistry and Pharmacology
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| Notes: |
Fundamental aspects of the ensemble-density functional approach to the calculation of excited state energies are reviewed. Attention is given to the quasilocal density approximation for the equiensemble exchange-correlation energy functional. In particular, compared with experimental data, numerical results for the excitation spectrum of the helium atom produce an estimate of the deviations introduced by that approximation.
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| Additional Material: |
2 Ill.
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| Type of Medium: |
Electronic Resource
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| URL: |