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yet another minor correction

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Pierre-Francois Loos 2020-06-11 13:50:27 +02:00
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commit 92640c013a
1 changed files with 3 additions and 5 deletions
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BSEdyn.tex
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@ -273,7 +273,7 @@ This was fixed in a follow-up paper by Sangalli \textit{et al.} \cite{Sangalli_2
By computing the polarizability of two unsaturated hydrocarbon chains, \ce{C8H2} and \ce{C4H6}, they showed that their approach produces the correct number of physical excitations. By computing the polarizability of two unsaturated hydrocarbon chains, \ce{C8H2} and \ce{C4H6}, they showed that their approach produces the correct number of physical excitations.
Finally, let us mention efforts to borrow ingredients from BSE in order to go beyond the adiabatic approximation of TD-DFT. Finally, let us mention efforts to borrow ingredients from BSE in order to go beyond the adiabatic approximation of TD-DFT.
For example, Huix-Rotllant and Casida \cite{Casida_2005,Huix-Rotllant_2011} proposed a nonadiabatic correction to the xc kernel using the formalism of superoperators, which includes as a special case the dressed TD-DFT method of Maitra and coworkers. \cite{Maitra_2004,Cave_2004,Elliott_2011,Maitra_2012} For example, Huix-Rotllant and Casida \cite{Casida_2005,Huix-Rotllant_2011} proposed a nonadiabatic correction to the xc kernel using the formalism of superoperators, which includes as a special case the dressed TD-DFT method of Maitra and coworkers, \cite{Maitra_2004,Cave_2004,Elliott_2011,Maitra_2012} where a frequency-dependent kernel is build \textit{a priori} and manually for a particular excitation.
Following a similar strategy, Romaniello \textit{et al.} \cite{Romaniello_2009b} took advantages of the dynamically-screened Coulomb potential from BSE to obtain a dynamic TD-DFT kernel. Following a similar strategy, Romaniello \textit{et al.} \cite{Romaniello_2009b} took advantages of the dynamically-screened Coulomb potential from BSE to obtain a dynamic TD-DFT kernel.
In this regard, MBPT provides key insights about what is missing in adiabatic TD-DFT, as discussed in details by Casida and Huix-Rotllant in Ref.~\onlinecite{Casida_2016}. In this regard, MBPT provides key insights about what is missing in adiabatic TD-DFT, as discussed in details by Casida and Huix-Rotllant in Ref.~\onlinecite{Casida_2016}.
@ -1015,13 +1015,11 @@ Moreover, we have observed that an iterative, self-consistent resolution [where
& $^3A_u(n \ra \pis)$ & Val. & & 2.77 & 2.38 & -0.39 & 1.028 & 2.49 \\ & $^3A_u(n \ra \pis)$ & Val. & & 2.77 & 2.38 & -0.39 & 1.028 & 2.49 \\
& $^3B_g(n \ra \pis)$ & Val. & & 4.23 & 3.75 & -0.48 & 1.034 & 3.91 \\ & $^3B_g(n \ra \pis)$ & Val. & & 4.23 & 3.75 & -0.48 & 1.034 & 3.91 \\
& $^3B_u(\pi \ra \pis)$ & Val. & & 5.01 & 4.47 & -0.55 & 1.034 & 5.20 \\ & $^3B_u(\pi \ra \pis)$ & Val. & & 5.01 & 4.47 & -0.55 & 1.034 & 5.20 \\
& $^3A_g(\pi \ra \pis)$ & Val. & & 6.22 & 5.61 & -0.61 & 1.038 & 6.34 \\
\\ \\
streptocyanine & $^1B_2(\pi \ra \pis)$ & Val. & 13.79 & 7.66 & 7.51 & -0.15 & 1.019 & 7.14 \\ streptocyanine & $^1B_2(\pi \ra \pis)$ & Val. & 13.79 & 7.66 & 7.51 & -0.15 & 1.019 & 7.14 \\
& $^3B_2(\pi \ra \pis)$ & Val. & & 5.39 & 5.10 & -0.29 & 1.021 & 5.48 \\
\hline \hline
MAE & & & & 0.30 & 0.26 & & & 0.00 \\ MAE & & & & 0.32 & 0.30 & & & 0.00 \\
MSE & & & & 0.27 & -0.04 & & & 0.00 \\ MSE & & & & 0.23 & 0.00 & & & 0.00 \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table} \end{table}