Proof thatin density-functional theory
- 15 December 1978
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 18 (12) , 7165-7168
- https://doi.org/10.1103/physrevb.18.7165
Abstract
It is shown that the variation of the total energy, as constructed in density-functional theory, with respect to an orbital occupation is equal to the eigenvalue of that orbital, independent of the detailed form of the exchange-correlation functional. This leads to a rigorous connection between the ground-state energies of - and ()-particle systems, which is useful in the calculation of certain excitation energies.
Keywords
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