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David Strubbe edited Casida, Tamm-Dancoff, and excited-state forces.tex
over 9 years ago
Commit id: dcbbdfec31357e3f23f2cbccebe2d22b8fdafaca
deletions | additions
diff --git a/Casida, Tamm-Dancoff, and excited-state forces.tex b/Casida, Tamm-Dancoff, and excited-state forces.tex
index 8516888..c9ae23e 100644
--- a/Casida, Tamm-Dancoff, and excited-state forces.tex
+++ b/Casida, Tamm-Dancoff, and excited-state forces.tex
...
\centering
\begin{tabular}{ccccc|c}
RPA & Petersilka & Tamm-Dancoff & Casida & Variational & Exp't \\ \hline
8.234 & 9.421 & 9.343 & 9.254 & 9.671 &
9.309 \\
8.234 & 9.421 & 9.343 & 9.254 &
1.028 10.28 &
9.309 \\
9.671 & 9.671 & 9.671 & 9.671 &
1.028 10.28 &
9.921 \\
9.671 &
1.024 10.24 &
1.024 10.24 &
1.022 10.22 &
1.079 10.79 &
10.270 \\
9.671 &
1.024 10.24 &
1.024 10.24 &
1.022 10.22 &
1.080 10.80 &
10.270 \\
9.671 &
1.103 11.03 &
1.093 10.93 &
1.092 10.92 &
1.108 11.08 &
12.199 \\
\end{tabular}
\caption{
\label{tab:nitrogen_casida}
Calculated The first 6 excitation energies (in eV) for the N$_2$ molecule with different approximations to TDDFT in the electron-hole basis. The
VWN LDA parametrization \cite{Vosko_1980} was used for the exchange-correlation functional, the bond length is 1.098 \AA, the real-space grid was a sphere of radius 7.4 \AA with spacing 0.16 \AA, and 16 unoccupied states were
used.} used. The experimental data is from Ref. \cite{Ben-Shlomo_1990}.}
\end{table}
% consider notation about spin-polarization elsewhere
For a non-spin-polarized system, the excitations separate into a singlet and a triplet subspace,
which are superpositions of singlet and triplet KS transitions:
\begin{align}