Thomas H. Baum, Carl E. Larson, et al.
Journal of Organometallic Chemistry
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 N- and (N+1)-particle systems, which is useful in the calculation of certain excitation energies. © 1978 The American Physical Society.
Thomas H. Baum, Carl E. Larson, et al.
Journal of Organometallic Chemistry
T. Schneider, E. Stoll
Physical Review B
Ronald Troutman
Synthetic Metals
R. Ghez, M.B. Small
JES