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Ensemble‐Density functional theory for excited states
Author(s) -
Oliveira L. N.,
Gross E. K. U.,
Kohn W.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382470
Subject(s) - excited state , density functional theory , excitation , orbital free density functional theory , physics , statistical physics , atomic physics , atom (system on chip) , time dependent density functional theory , local density approximation , helium atom , helium , quantum mechanics , computer science , embedded system
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.