diff --git a/Manuscript/EPAWTFT.tex b/Manuscript/EPAWTFT.tex index 5750aee..9d900b7 100644 --- a/Manuscript/EPAWTFT.tex +++ b/Manuscript/EPAWTFT.tex @@ -690,7 +690,7 @@ which yields the ground-state energy From this expression, the EPs can be identified as $\lep = \pm \i 4t / U$, giving the radius of convergence \begin{equation} - \rc^{\text{RMP}} = \qty|\frac{4t}{U}|. + \rc = \qty|\frac{4t}{U}|. \end{equation} These EPs are identical the the exact EPs discussed in Sec.~\ref{sec:example}. The Taylor expansion of the RMP energy can then be evaluated to obtain the $n$th order MP correction @@ -708,8 +708,10 @@ In contrast, for $U = 4.5t$ one finds $\rc < 1$, and the RMP series becomes dive The corresponding Riemann surfaces for $U = 3.5\,t$ and $4.5\,t$ are shown in Figs.~\ref{subfig:RMP_3.5} and \ref{subfig:RMP_4.5} respectively, with the single EP at $\lep$ (black dot) and the radius of convergence indicated by the vertical cylinder of unit radius. -In the divergent case, the $\lep$ lies inside this cylinder of convergence, while in the convergent case $\lep$ can bee -seen outside this cylinder. +For the divergent case, the $\lep$ lies inside this cylinder of convergence, while in the convergent case $\lep$ lies +outside this cylinder. +In both cases, the EP connects the ground state with the doubly-excited state, and thus the convergence behaviour +for the two states using the ground state RHF orbitals is identical. The convergent and divergent series start to differ at fourth order, corresponding to the lowest-order contribution from the single excitations.\cite{Lepetit_1998} This divergent behaviour might therefore be attributed to the need for the single excitations to focus on correcting @@ -738,31 +740,43 @@ the structure of the reference orbitals rather than capturing the correlation en \label{fig:RMP}} \end{figure*} -The behaviour of the UMP series is more subtle as the spin-contamination comes into play and introduces additional coupling between electronic states. -The UMP partitioning yield the following $\lambda$-dependent Hamiltonian: +The behaviour of the UMP series is more subtle \hugh{than the RMP series as spin-contamination in the wave function +must be considered, introducing additional coupling between electronic states. +Using the ground-state UHF reference orbitals in the Hubbard dimer yields the UMP Hamiltonian} \begin{widetext} \begin{equation} \label{eq:H_UMP} - \bH_\text{UMP} = +\bH_\text{UMP}\hugh{\qty(\lambda)} = \begin{pmatrix} - -2t^2 \lambda/U & 0 & 0 & +2t^2 \lambda/U \\ - 0 & U - 2t^2 \lambda/U & +2t^2\lambda/U & +2t \sqrt{U^2 - (2t)^2} \lambda/U \\ - 0 & +2t^2\lambda/U & U - 2t^2 \lambda/U & -2t \sqrt{U^2 - (2t)^2} \lambda/U \\ - +2t^2 \lambda/U & +2t \sqrt{U^2 - (2t)^2} \lambda/U & -2t \sqrt{U^2 - (2t)^2} \lambda/U & 2U(1-\lambda) + 6t^2\lambda/U \\ - \end{pmatrix}, + -2t^2 \lambda/U & 0 & 0 & 2t^2 \lambda/U \\ + 0 & U - 2t^2 \lambda/U & 2t^2\lambda/U & 2t \sqrt{U^2 - (2t)^2} \lambda/U \\ + 0 & 2t^2\lambda/U & U - 2t^2 \lambda/U & -2t \sqrt{U^2 - (2t)^2} \lambda/U \\ + 2t^2 \lambda/U & 2t \sqrt{U^2 - (2t)^2} \lambda/U & -2t \sqrt{U^2 - (2t)^2} \lambda/U & 2U(1-\lambda) + 6t^2\lambda/U \\ + \end{pmatrix}. \end{equation} \end{widetext} -A closed-form expression for the ground-state energy can be obtained but it is cumbersome, so we eschew reporting it. -The radius of convergence of the UMP series can obtained numerically as a function of $U/t$ and is depicted in Fig.~\ref{fig:RadConv}. -From it, we clearly see that the UMP series has \titou{always?} a larger radius of convergence than the RMP series \titou{(except maybe at $U/t = 2^+$)}, and that the UMP ground-state series is always convergent as $r_c > 1$ for all $U/t$. +While there is a closed-form expression for the ground-state energy, it is cumbersome and we eschew reporting it. +Instead, the radius of convergence of the UMP series can obtained numerically as a function of $U/t$, as shown +in Fig.~\ref{fig:RadConv}. +\hugh{These numerical values reveal that the UMP ground state series has $\rc > 1$ for all $U/t$ and must always converge. +However, in the strong correlation limit (large $U$), this radius of convergence tends to unity, indicating that +the corresponding UMP series will become increasingly slow. +Furthermore, the doubly-excited state using the ground-state UHF orbitals has $\rc < 1$ for almost any value +of $U/t$, reaching the limit value of $1/2$ for $U/t \rightarrow \infty$, and excited-state UMP series will always diverge.} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% RADIUS OF CONVERGENCE PLOTS +%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{figure} \includegraphics[width=\linewidth]{RadConv} \caption{ - Evolution of the radius of convergence $r_c$ associated with the RMP ground state (red), the UMP ground state (blue), and the UMP excited state (orange) as functions of the ratio $U/t$. + Radius of convergence $r_c$ for the RMP ground state (red), the UMP ground state (blue), and the UMP excited state (orange) + series as functions of the ratio $U/t$. \label{fig:RadConv}} \end{figure} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% DISCUSSION OF UMP RIEMANN SURFACES The convergence of the UMP as a function of the ratio $U/t$ is shown in Fig.~\ref{subfig:UMP_cvg} for two specific values: the first ($U = 3t$) is well within the RMP convergence region, while the second ($U = 7t$) falls outside. Note that in the case of UMP, there are now two pairs of EPs as the open-shell singlet now couples strongly with both the ground and doubly-excited states. This has the clear tendency to move away from the origin the EP dictating the convergence of the ground-state energy, while deteriorating the convergence properties of the excited-state energy.