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Pierre-Francois Loos 2020-07-22 15:53:59 +02:00
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BSEdyn.tex
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@ -744,7 +744,7 @@ These quasiparticle energies are obtained by linearizing the frequency-dependent
Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018}. Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018}.
Note that, for the present (small) molecular systems, {\GOWO}@HF and ev$GW$@HF yield similar quasiparticle energies and fundamental gap. Note that, for the present (small) molecular systems, {\GOWO}@HF and ev$GW$@HF yield similar quasiparticle energies and fundamental gap.
Moreover, {\GOWO} allows to avoid rather laborious iterations as well as the significant additional computational effort of ev$GW$. Moreover, {\GOWO} allows to avoid rather laborious iterations as well as the significant additional computational effort of ev$GW$.
As one-electron basis sets, we employ the augmented Dunning family (aug-cc-pVXZ) defined with cartesian Gaussian functions. As one-electron basis sets, we employ the Dunning families (cc-pVXZ and aug-cc-pVXZ) defined with cartesian Gaussian functions.
Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations. Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations.
For comparison purposes, we employ the theoretical best estimates (TBEs) and geometries of Refs.~\onlinecite{Loos_2018a,Loos_2019,Loos_2020b} from which CIS(D), \cite{Head-Gordon_1994,Head-Gordon_1995} ADC(2), \cite{Trofimov_1997,Dreuw_2015} CC2, \cite{Christiansen_1995a} CCSD, \cite{Purvis_1982} and CC3 \cite{Christiansen_1995b} excitation energies are also extracted. For comparison purposes, we employ the theoretical best estimates (TBEs) and geometries of Refs.~\onlinecite{Loos_2018a,Loos_2019,Loos_2020b} from which CIS(D), \cite{Head-Gordon_1994,Head-Gordon_1995} ADC(2), \cite{Trofimov_1997,Dreuw_2015} CC2, \cite{Christiansen_1995a} CCSD, \cite{Purvis_1982} and CC3 \cite{Christiansen_1995b} excitation energies are also extracted.
@ -760,6 +760,7 @@ All the static and dynamic BSE calculations have been performed with the softwar
\begin{table*} \begin{table*}
\caption{ \caption{
Singlet and triplet excitation energies (in eV) of \ce{N2} computed at the BSE@{\GOWO}@HF level for various basis sets. Singlet and triplet excitation energies (in eV) of \ce{N2} computed at the BSE@{\GOWO}@HF level for various basis sets.
The dynamical correction is computed in the dTDA.
\label{tab:N2} \label{tab:N2}
} }
\begin{ruledtabular} \begin{ruledtabular}