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BSEdyn.tex
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BSEdyn.tex
@ -744,7 +744,7 @@ All the static and dynamic BSE calculations have been performed with the softwar
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%%% TABLE I %%%
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\begin{table*}
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\caption{
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Singlet and triplet excitation energies (in eV) of \ce{N2} at the BSE@{\GOWO}@HF level for various basis sets.
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Singlet and triplet excitation energies (in eV) of \ce{N2} computed at the BSE@{\GOWO}@HF level for various basis sets.
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\label{tab:N2}
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}
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\begin{ruledtabular}
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@ -773,13 +773,19 @@ All the static and dynamic BSE calculations have been performed with the softwar
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\end{ruledtabular}
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\end{table*}
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First, we investigate the basis set dependency of the dynamical correction as well as the validity of the dTDA (which corresponds to neglecting the dynamical correction originating from the anti-resonant part of the BSE Hamiltonian).
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Note that, in the present calculations, the zeroth-order Hamiltonian is always the ``full'' BSE static Hamiltonian, \ie, without TDA.
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The singlet and triplet excitation energies of the nitrogen molecule \ce{N2} computed at the BSE@{\GOWO}@HF level for the aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets are reported in Table \ref{tab:N2}, where we also report the $GW$ gap, $\Eg^{\GW}$, to show that each corrected transition is well below this gap.
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The \ce{N2} molecule is a very convenient example as it contains $n \ra \pis$ and $\pi \ra \pis$ valence excitations as well as Rydberg transitions.
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As we shall see later, the magnitude of the dynamical correction is characteristic of the type of transitions.
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%%% TABLE I %%%
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%\begin{squeezetable}
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\begin{table*}
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\caption{
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Singlet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set at various levels of theory.
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The dynamical correction is computed in the TDA.
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Singlet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set computed at various levels of theory.
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The dynamical correction is computed in the dTDA.
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CT and R stand respectively for charge transfer and Rydberg.
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\label{tab:BigTabSi}
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}
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@ -861,8 +867,8 @@ All the static and dynamic BSE calculations have been performed with the softwar
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%\begin{squeezetable}
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\begin{table*}
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\caption{
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Triplet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set at various levels of theory.
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The dynamical correction is computed in the TDA.
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Triplet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set computed at various levels of theory.
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The dynamical correction is computed in the dTDA.
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\label{tab:BigTabTr}
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}
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\begin{ruledtabular}
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