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@ -560,7 +560,7 @@ the total spin operator $\hat{\mathcal{S}}^2$, leading to ``spin-contamination''
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\label{sec:HF_hubbard}
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\label{sec:HF_hubbard}
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%================================================================%
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%================================================================%
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%%% FIG 2 (?) %%%
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%%% FIG 2 %%%
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% HF energies as a function of U/t
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% HF energies as a function of U/t
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%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%
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\begin{figure}
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\begin{figure}
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@ -611,7 +611,7 @@ We can therefore consider these as symmetry-pure molecular orbitals.}
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However, in the strongly correlated regime $U>2t$, the closed-shell orbital restriction prevents RHF from
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However, in the strongly correlated regime $U>2t$, the closed-shell orbital restriction prevents RHF from
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modelling the correct physics with the two electrons on opposite sites.
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modelling the correct physics with the two electrons on opposite sites.
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%%% FIG 3 (?) %%%
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%%% FIG 3 %%%
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% Analytic Continuation of HF
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% Analytic Continuation of HF
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%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%
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\begin{figure*}[t]
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\begin{figure*}[t]
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@ -865,7 +865,7 @@ gradient discontinuities or spurious minima.
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\label{sec:spin_cont}
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\label{sec:spin_cont}
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%==========================================%
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%==========================================%
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%%% FIG 2 %%%
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%%% FIG 4 %%%
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\begin{figure*}
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\begin{figure*}
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.75\textwidth]{fig4a}
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\includegraphics[height=0.75\textwidth]{fig4a}
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@ -939,6 +939,7 @@ whether the perturbation series will converge or not.}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% RADIUS OF CONVERGENCE PLOTS
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% RADIUS OF CONVERGENCE PLOTS
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%% FIG 5 %%%
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\begin{figure}[htb]
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\begin{figure}[htb]
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\includegraphics[width=\linewidth]{fig5}
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\includegraphics[width=\linewidth]{fig5}
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\caption{
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\caption{
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@ -949,7 +950,7 @@ whether the perturbation series will converge or not.}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%% FIG 3 %%%
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%%% FIG 6 %%%
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\begin{figure*}
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\begin{figure*}
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.75\textwidth]{fig6a}
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\includegraphics[height=0.75\textwidth]{fig6a}
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@ -1240,6 +1241,7 @@ and the continuum, its functional form is more complicated than a conical inters
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%------------------------------------------------------------------%
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%------------------------------------------------------------------%
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% Figure on the RMP critical point
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% Figure on the RMP critical point
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%------------------------------------------------------------------%
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%------------------------------------------------------------------%
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%%% FIG 7 %%%
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\begin{figure*}[t]
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\begin{figure*}[t]
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.75\textwidth]{fig7a}
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\includegraphics[height=0.75\textwidth]{fig7a}
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@ -1327,8 +1329,9 @@ a divergent RMP series due to the MP critical point. \cite{Goodson_2004,Sergeev_
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% RMP critical point density
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% RMP critical point density
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%% FIG 8 %%%
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\begin{figure}[b]
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\begin{figure}[b]
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\includegraphics[width=\linewidth]{rmp_crit_density}
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\includegraphics[width=\linewidth]{fig8}
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\caption{
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\caption{
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\titou{Electron density $\rho_\text{atom}$ on the ``atomic'' site of the asymmetric Hubbard dimer with
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\titou{Electron density $\rho_\text{atom}$ on the ``atomic'' site of the asymmetric Hubbard dimer with
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$\epsilon = 2.5 U$.
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$\epsilon = 2.5 U$.
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@ -1360,19 +1363,20 @@ set representations of the MP critical point.\cite{Sergeev_2006}
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%------------------------------------------------------------------%
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%------------------------------------------------------------------%
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% Figure on the UMP critical point
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% Figure on the UMP critical point
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%------------------------------------------------------------------%
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%------------------------------------------------------------------%
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%%% FIG 9 %%%
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\begin{figure*}[t]
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\begin{figure*}[t]
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.75\textwidth,trim={0pt 5pt -10pt 15pt},clip]{fig8a}
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\includegraphics[height=0.75\textwidth,trim={0pt 5pt -10pt 15pt},clip]{fig9a}
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\subcaption{\label{subfig:ump_cp}}
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\subcaption{\label{subfig:ump_cp}}
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\end{subfigure}
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\end{subfigure}
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%
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%
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.75\textwidth]{fig8b}
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\includegraphics[height=0.75\textwidth]{fig9b}
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\subcaption{\label{subfig:ump_cp_surf}}
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\subcaption{\label{subfig:ump_cp_surf}}
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\end{subfigure}
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\end{subfigure}
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%
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%
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.75\textwidth]{fig8c}
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\includegraphics[height=0.75\textwidth]{fig9c}
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\subcaption{\label{subfig:ump_ep_to_cp}}
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\subcaption{\label{subfig:ump_ep_to_cp}}
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\end{subfigure}
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\end{subfigure}
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% \includegraphics[height=0.65\textwidth,trim={0pt 5pt 0pt 15pt}, clip]{ump_critical_point}
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% \includegraphics[height=0.65\textwidth,trim={0pt 5pt 0pt 15pt}, clip]{ump_critical_point}
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@ -1405,8 +1409,9 @@ and a single electron dissociates from the molecule (see Ref.~\onlinecite{Sergee
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% UMP critical point density
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% UMP critical point density
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%% FIG 10 %%%
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\begin{figure}[b]
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\begin{figure}[b]
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\includegraphics[width=\linewidth]{ump_crit_density}
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\includegraphics[width=\linewidth]{fig10}
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\caption{
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\caption{
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\titou{Difference in the electron densities on the left and right sites for the UMP ground state in the symmetric Hubbard dimer
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\titou{Difference in the electron densities on the left and right sites for the UMP ground state in the symmetric Hubbard dimer
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[see Eq.~\eqref{eq:ump_dens}].
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[see Eq.~\eqref{eq:ump_dens}].
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@ -1465,9 +1470,10 @@ radius of convergence (see Fig.~\ref{fig:RadConv}).
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%
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%%% FIG 11 %%%
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\begin{figure*}
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\begin{figure*}
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\includegraphics[height=0.23\textheight]{fig9a}
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\includegraphics[height=0.23\textheight]{fig11a}
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\includegraphics[height=0.23\textheight]{fig9b}
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\includegraphics[height=0.23\textheight]{fig11b}
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\caption{\label{fig:PadeRMP}
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\caption{\label{fig:PadeRMP}
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RMP ground-state energy as a function of $\lambda$ in the Hubbard dimer obtained using various truncated Taylor series and approximants
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RMP ground-state energy as a function of $\lambda$ in the Hubbard dimer obtained using various truncated Taylor series and approximants
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at $U/t = 3.5$ (left) and $U/t = 4.5$ (right).}
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at $U/t = 3.5$ (left) and $U/t = 4.5$ (right).}
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@ -1566,8 +1572,9 @@ while the Pad\'e approximants still offer relatively accurate energies and recov
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a convergent series.
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a convergent series.
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%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%
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%%% FIG 12 %%%
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\begin{figure}[t]
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\begin{figure}[t]
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\includegraphics[width=\linewidth]{fig10}
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\includegraphics[width=\linewidth]{fig12}
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\caption{\label{fig:QuadUMP}
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\caption{\label{fig:QuadUMP}
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UMP energies in the Hubbard dimer as a function of $\lambda$ obtained using various approximants at $U/t = 3$.}
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UMP energies in the Hubbard dimer as a function of $\lambda$ obtained using various approximants at $U/t = 3$.}
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\end{figure}
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\end{figure}
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@ -1676,19 +1683,20 @@ The remedy for this problem involves applying a suitable transformation of the c
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\end{ruledtabular}
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\end{ruledtabular}
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\end{table}
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\end{table}
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%%% FIG 13 %%%
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\begin{figure*}
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\begin{figure*}
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.85\textwidth]{fig11a}
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\includegraphics[height=0.85\textwidth]{fig13a}
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\subcaption{\label{subfig:322quad} [3/2,2] Quadratic}
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\subcaption{\label{subfig:322quad} [3/2,2] Quadratic}
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\end{subfigure}
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\end{subfigure}
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%
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%
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.85\textwidth]{fig11b}
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\includegraphics[height=0.85\textwidth]{fig13b}
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\subcaption{\label{subfig:exact} Exact}
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\subcaption{\label{subfig:exact} Exact}
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\end{subfigure}
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\end{subfigure}
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%
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%
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\begin{subfigure}{0.32\textwidth}
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\begin{subfigure}{0.32\textwidth}
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\includegraphics[height=0.85\textwidth]{fig11c}
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\includegraphics[height=0.85\textwidth]{fig13c}
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\subcaption{\label{subfig:304quad} [3/0,4] Quadratic}
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\subcaption{\label{subfig:304quad} [3/0,4] Quadratic}
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\end{subfigure}
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\end{subfigure}
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\caption{%
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\caption{%
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@ -1849,8 +1857,9 @@ divergent series into a convergent one by increasing the magnitude of these deno
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However, like the UMP series in stretched \ce{H2},\cite{Lepetit_1988}
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However, like the UMP series in stretched \ce{H2},\cite{Lepetit_1988}
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the cost of larger denominators is an overall slower rate of convergence.
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the cost of larger denominators is an overall slower rate of convergence.
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%%% FIG 14 %%%
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\begin{figure}
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\begin{figure}
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\includegraphics[width=\linewidth]{fig12}
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\includegraphics[width=\linewidth]{fig14}
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\caption{%
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\caption{%
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Comparison of the scaled RMP10 Taylor expansion with the exact RMP energy as a function
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Comparison of the scaled RMP10 Taylor expansion with the exact RMP energy as a function
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of $\lambda$ for the Hubbard dimer at $U/t = 4.5$.
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of $\lambda$ for the Hubbard dimer at $U/t = 4.5$.
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