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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 do not provide any noticeable improvement on the excitation
energy. energy.
Nonetheless, the excitation energy is still off by $3$ eV. Nonetheless, the excitation energy is still off by $3$ eV.
The fundamental theoretical reason of such a poor agreement is not clear. The fundamental theoretical reason of such a poor agreement is not clear but it might be that, in this strongly correlated regime,
The fact that HF exchange yields better excitation energies hints at the effect of self-interaction error. 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$^{-1}$. 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. 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.