ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560382470
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