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Changed sentence with self-interaction error.

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Bruno Senjean 2020-05-12 16:59:54 +02:00
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Manuscript/FarDFT.tex
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@ -897,8 +897,12 @@ As a direct consequence of this linearity, LIM and MOM
do not provide any noticeable improvement on the excitation
energy.
Nonetheless, the excitation energy is still off by $3$ eV.
The fundamental theoretical reason of such a poor agreement is not clear.
The fact that HF exchange yields better excitation energies hints at the effect of self-interaction error.
The fundamental theoretical reason of such a poor agreement is not clear but it might be that, in this strongly correlated regime,
the weight-dependent correlation functional plays a significant
role not caught by our approximation.
%The fact that MOM using the HF exchange yields better energies
%than with local exchange is mostly due to cancellation of error.
%The fact that HF exchange yields better excitation energies hints at %the effect of self-interaction error.
For additional comparison, we provide the excitation energy calculated by short-range multiconfigurational DFT in Ref.~\onlinecite{Senjean_2015}, using the (weight-independent) srLDA functional \cite{Toulouse_2004} and setting the range-separation parameter to $\mu = 0.4$ bohr$^{-1}$.
The excitation energy improves by $1$ eV compared to the weight-independent SVWN5 functional, thus showing that treating the long-range part of the electron-electron repulsion by wave function theory plays a significant role.