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done with conclusion

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Pierre-Francois Loos 2020-03-11 23:28:52 +01:00
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Manuscript/eDFT.tex
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@ -1568,9 +1568,9 @@ progress in this direction.
Unlike any standard functional, eLDA incorporates derivative Unlike any standard functional, eLDA incorporates derivative
discontinuities through its weight dependence. The latter originates discontinuities through its weight dependence. The latter originates
from the finite uniform electron gas on which eLDA is from the finite uniform electron gas on which eLDA is
(partially) based. The KS-eLDA scheme, where exact \manu{individual (partially) based. The KS-eLDA scheme, where exact individual
exchange energies are} exchange energies are
combined with \manu{the eLDA correlation functional}, delivers accurate excitation energies for both combined with the eLDA correlation functional , delivers accurate excitation energies for both
single and double excitations, especially when an equiensemble is used. single and double excitations, especially when an equiensemble is used.
In the latter case, the same weights are assigned to each state belonging to the ensemble. In the latter case, the same weights are assigned to each state belonging to the ensemble.
The improvement on the excitation energies brought by the KS-eLDA scheme is particularly impressive in the strong correlation regime where usual methods, such as TDLDA, fail. The improvement on the excitation energies brought by the KS-eLDA scheme is particularly impressive in the strong correlation regime where usual methods, such as TDLDA, fail.