Density-functional theory for ensembles of fractionally occupied states. I. Basic formalism
- 1 April 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 37 (8) , 2809-2820
- https://doi.org/10.1103/physreva.37.2809
Abstract
A density-functional theory for ensembles of unequally weighted states is formulated on the basis of the generalized Rayleigh-Ritz principle of the preceding paper. From this formalism, two alternative approaches to the computation of excitation energies are derived, one equivalent to the equiensemble method proposed by Theophilou [J. Phys. C 12, 5419 (1979)], the other grounded on an expression relating the excitation energies to the Kohn-Sham single-particle eigenvalues.Keywords
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