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Pierre-Francois Loos 2020-01-11 21:35:59 +01:00
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BSE-PES.tex
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@ -387,6 +387,7 @@ As a final remark, we point out that Eq.~\eqref{eq:EtotBSE} can be easily genera
\label{sec:comp_details} \label{sec:comp_details}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
All the preliminary {\GW} calculations performed to obtain the screened Coulomb operator and the quasiparticle energies have been done using a Hartree-Fock (HF) starting point, which is a very adequate choice in the case of the (small) systems that we consider here. All the preliminary {\GW} calculations performed to obtain the screened Coulomb operator and the quasiparticle energies have been done using a Hartree-Fock (HF) starting point, which is a very adequate choice in the case of the (small) systems that we consider here.
Dunning's basis sets are defined in cartesian gaussians.
Both perturbative {\GW} (or {\GOWO}) \cite{Hybertsen_1985a, Hybertsen_1986} and partially self-consistent {\evGW} \cite{Hybertsen_1986, Shishkin_2007, Blase_2011, Faber_2011} calculations are employed as starting point to compute the BSE neutral excitations. Both perturbative {\GW} (or {\GOWO}) \cite{Hybertsen_1985a, Hybertsen_1986} and partially self-consistent {\evGW} \cite{Hybertsen_1986, Shishkin_2007, Blase_2011, Faber_2011} calculations are employed as starting point to compute the BSE neutral excitations.
These will be labeled as BSE@{\GOWO} and BSE@{\evGW}, respectively. These will be labeled as BSE@{\GOWO} and BSE@{\evGW}, respectively.
In the case of {\GOWO}, the quasiparticle energies have been obtained by linearizing the non-linear, frequency-dependent quasiparticle equation. In the case of {\GOWO}, the quasiparticle energies have been obtained by linearizing the non-linear, frequency-dependent quasiparticle equation.
@ -402,6 +403,31 @@ This step is, by far, the computational bottleneck in our current implementation
\label{sec:PES} \label{sec:PES}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%% TABLE I %%%
\begin{table*}
\caption{
Equilibrium distances of ground and excited states of diatomic molecules obtained at various levels of theory.}
\label{tab:Req}
\begin{ruledtabular}
\begin{tabular}{llcccccccc}
& & \mc{2}{c}{FCI} & \mc{2}{c}{CC3} & \mc{2}{c}{BSE@{\GOWO}} & \mc{2}{c}{BSE@{\evGW}} \\
\cline{3-4} \cline{5-6} \cline{7-8} \cline{9-10}
Molecule & State & cc-pVDZ & cc-pVTZ & cc-pVDZ & cc-pVTZ & cc-pVDZ & cc-pVTZ & cc-pVDZ & cc-pVTZ \\
\hline
\ce{H2} & $S_0$ & 1.438 & 1.403 & & & 1.440 & & 1.432 & \\
& $S_2$ & & & & & 1.451 & & 1.442 & \\
& $S_5$ & & & & & 1.781 & & 1.778 & \\
\ce{LiH} & & & & \\
\ce{LiF} & & & & \\
\ce{HCl} & & & & \\
\ce{N2} & & & & \\
\ce{CO} & & & & \\
\ce{BF} & & & & \\
\end{tabular}
\end{ruledtabular}
\end{table*}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Hydrogen molecule} \subsection{Hydrogen molecule}
\label{sec:H2} \label{sec:H2}