Altered fig1b. Added comment about EPs converging on real axis.
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\begin{thebibliography}{180}%
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\begin{thebibliography}{179}%
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\makeatletter
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\makeatletter
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\providecommand \@ifxundefined [1]{%
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\providecommand \@ifxundefined [1]{%
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\@ifx{#1\undefined}
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\@ifx{#1\undefined}
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@ -50,15 +50,6 @@
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\providecommand \BibitemShut [1]{\csname bibitem#1\endcsname}%
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\providecommand \BibitemShut [1]{\csname bibitem#1\endcsname}%
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\let\auto@bib@innerbib\@empty
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\let\auto@bib@innerbib\@empty
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%</preamble>
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%</preamble>
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\bibitem [{\citenamefont {Dirac}\ and\ \citenamefont
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{Fowler}(1929)}]{Dirac_1929}%
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\BibitemOpen
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {P.~A.~M.}\
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\bibnamefont {Dirac}}\ and\ \bibinfo {author} {\bibfnamefont {R.~H.}\
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\bibnamefont {Fowler}},\ }\href {\doibase 10.1098/rspa.1929.0094} {\bibfield
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{journal} {\bibinfo {journal} {Proc. R. Soc. Lond. A}\ }\textbf {\bibinfo
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{volume} {123}},\ \bibinfo {pages} {714} (\bibinfo {year}
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{1929})}\BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Rayleigh}(1894)}]{RayleighBook}%
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\bibitem [{\citenamefont {Rayleigh}(1894)}]{RayleighBook}%
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\BibitemOpen
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\BibitemOpen
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~W.~S.}\
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~W.~S.}\
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@ -1441,9 +1432,9 @@
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{G.~Rauhut}}\ and\ \bibinfo {author} {\bibfnamefont {H.-J.}\ \bibnamefont
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{G.~Rauhut}}\ and\ \bibinfo {author} {\bibfnamefont {H.-J.}\ \bibnamefont
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{Werner}},\ }\href {\doibase
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{Werner}},\ }\href {\doibase
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10.1002/(SICI)1096-987X(199808)19:11<1241::AID-JCC4>3.0.CO;2-K} {\bibfield
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10.1002/(SICI)1096-987X(199808)19:11<1241::AID-JCC4>3.0.CO;2-K} {\bibfield
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{journal} {\bibinfo {journal} {J. Comp. Chem.}\ }\textbf {\bibinfo {volume}
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{journal} {\bibinfo {journal} {J. Comput. Chem.}\ }\textbf {\bibinfo
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{19}},\ \bibinfo {pages} {1241} (\bibinfo {year} {1998})}\BibitemShut
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{volume} {19}},\ \bibinfo {pages} {1241} (\bibinfo {year}
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{NoStop}%
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{1998})}\BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Sch{\"u}tz}\ \emph {et~al.}(1999)\citenamefont
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\bibitem [{\citenamefont {Sch{\"u}tz}\ \emph {et~al.}(1999)\citenamefont
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{Sch{\"u}tz}, \citenamefont {Hetzer},\ and\ \citenamefont
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{Sch{\"u}tz}, \citenamefont {Hetzer},\ and\ \citenamefont
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{Werner}}]{Schutz_1999}%
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{Werner}}]{Schutz_1999}%
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@ -297,8 +297,9 @@ unless otherwise stated, atomic units will be used throughout.
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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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Exact energies for the Hubbard dimer ($U=4t$) as functions of $\lambda$ on the real axis (\subref{subfig:FCI_real}) and in the complex plane (\subref{subfig:FCI_cplx}).
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Exact energies for the Hubbard dimer ($U=4t$) as functions of $\lambda$ on the real axis (\subref{subfig:FCI_real}) and in the complex plane (\subref{subfig:FCI_cplx}).
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Only the interacting closed-shell singlets are plotted in the complex plane, becoming degenerate at the EP (black dot).
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Only the interacting closed-shell singlets are shown in the complex plane, becoming degenerate at the EP (black dot).
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The contour followed around the EP in order to interchange states is also represented.
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Following a contour around the EP (black solid) interchanges the states, while a second rotation (black dashed)
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returns the states to their original energies.
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\label{fig:FCI}}
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\label{fig:FCI}}
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\end{figure*}
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\end{figure*}
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@ -357,6 +358,8 @@ These $\lambda$ values correspond to so-called EPs and connect the ground and ex
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Crucially, the energy surface becomes non-analytic at $\lambda_{\text{EP}}$ and a square-root singularity forms with two branch cuts running along the imaginary axis from $\lambda_{\text{EP}}$ to $\pm \i \infty$ (see Fig.~\ref{subfig:FCI_cplx}).
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Crucially, the energy surface becomes non-analytic at $\lambda_{\text{EP}}$ and a square-root singularity forms with two branch cuts running along the imaginary axis from $\lambda_{\text{EP}}$ to $\pm \i \infty$ (see Fig.~\ref{subfig:FCI_cplx}).
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On the real $\lambda$ axis, these EPs lead to the singlet avoided crossing at $\lambda = \Re(\lambda_{\text{EP}})$.
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On the real $\lambda$ axis, these EPs lead to the singlet avoided crossing at $\lambda = \Re(\lambda_{\text{EP}})$.
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The ``shape'' of this avoided crossing is related to the magnitude of $\Im(\lambda_{\text{EP}})$, with smaller values giving a ``sharper'' interaction.
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The ``shape'' of this avoided crossing is related to the magnitude of $\Im(\lambda_{\text{EP}})$, with smaller values giving a ``sharper'' interaction.
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\hugh{In the limit $U/t \to 0$, the two EPs converge at $\lep \to 0$ to create a conical intersection with
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a gradient discontinuity on the real axis.}
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Remarkably, the existence of these square-root singularities means that following a complex contour around an EP in the complex $\lambda$ plane will interconvert the closed-shell ground and excited states (see Fig.~\ref{subfig:FCI_cplx}).
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Remarkably, the existence of these square-root singularities means that following a complex contour around an EP in the complex $\lambda$ plane will interconvert the closed-shell ground and excited states (see Fig.~\ref{subfig:FCI_cplx}).
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This behaviour can be seen by expanding the radicand in Eq.~\eqref{eq:singletE} as a Taylor series around $\lambda_{\text{EP}}$ to give
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This behaviour can be seen by expanding the radicand in Eq.~\eqref{eq:singletE} as a Taylor series around $\lambda_{\text{EP}}$ to give
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@ -1174,16 +1177,21 @@ divergences caused by the MP critical point.
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When a Hamiltonian is parametrised by a variable such as $\lambda$, the existence of abrupt changes in the
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When a Hamiltonian is parametrised by a variable such as $\lambda$, the existence of abrupt changes in the
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eigenstates as a function of $\lambda$ indicate the presence of a zero-temperature quantum phase transition (QPT).%
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eigenstates as a function of $\lambda$ indicate the presence of a zero-temperature quantum phase transition (QPT).%
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\cite{Heiss_1988,Heiss_2002,Borisov_2015,Sindelka_2017,CarrBook,Vojta_2003,SachdevBook,GilmoreBook}
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\cite{Heiss_1988,Heiss_2002,Borisov_2015,Sindelka_2017,CarrBook,Vojta_2003,SachdevBook,GilmoreBook}
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Meanwhile, as an avoided crossing becomes increasingly sharp, the corresponding EPs move increasingly close to the real axis, eventually forming a critical point.
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Meanwhile, as an avoided crossing becomes increasingly sharp, the corresponding EPs move increasingly close to the real axis.
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\hugh{The existence of an EP \emph{on} the real axis is therefore diagnostic of a QPT.\cite{Cejnar_2005, Cejnar_2007a}}
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\hugh{When these points converge on the real axis, they effectively ``annihilate'' each other and no longer behave as EPs.
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Instead, they form a ``critical point'' singularity that resembles a conical intersection, and
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the convergence of a pair of complex-conjugate EPs on the real axis is therefore diagnostic of a QPT.\cite{Cejnar_2005, Cejnar_2007a}}
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Since the MP critical point corresponds to a singularity on the real $\lambda$ axis, it can immediately be
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Since the MP critical point corresponds to a singularity on the real $\lambda$ axis, it can immediately be
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recognised as a QPT with respect to varying the perturbation parameter $\lambda$.
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recognised as a QPT with respect to varying the perturbation parameter $\lambda$.
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However, a conventional QPT can only occur in the thermodynamic limit, which here is analogous to the complete
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However, a conventional QPT can only occur in the thermodynamic limit, which here is analogous to the complete
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basis set limit.\cite{Kais_2006}
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basis set limit.\cite{Kais_2006}
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The MP critical point and corresponding $\beta$ singularities in a finite basis must therefore be modelled by pairs of EPs
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The MP critical point and corresponding $\beta$ singularities in a finite basis must therefore be modelled by pairs of
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that tend towards the real axis, exactly as described by Sergeev \etal\cite{Sergeev_2005}
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complex-conjugate EPs that tend towards the real axis, exactly as described by Sergeev \etal\cite{Sergeev_2005}
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In contrast, $\alpha$ singularities correspond to large avoided crossings that are indicative of low-lying excited
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In contrast, $\alpha$ singularities correspond to large avoided crossings that are indicative of low-lying excited
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states which share the symmetry of the ground state,\cite{Goodson_2004} and are thus not manifestations of a QPT.
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states which share the symmetry of the ground state,\cite{Goodson_2004} and are thus not manifestations of a QPT.
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\hugh{Notably, since the exact MP critical point corresponds to the interaction between a bound state
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and the continuum, its functional form is more complicated than a conical intersection and remains an open question.}
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%=======================================
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%=======================================
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\subsection{Critical Points in the Hubbard Dimer}
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\subsection{Critical Points in the Hubbard Dimer}
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