Altered fig1b. Added comment about EPs converging on real axis.

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Hugh Burton 2020-12-07 11:59:18 +00:00
parent 39c0afb342
commit 9cdf19f7c4
4 changed files with 1215 additions and 81 deletions

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@ -6,7 +6,7 @@
%Control: page (0) single
%Control: year (1) truncated
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\begin{thebibliography}{180}%
\begin{thebibliography}{179}%
\makeatletter
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@ -50,15 +50,6 @@
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\bibitem [{\citenamefont {Dirac}\ and\ \citenamefont
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {P.~A.~M.}\
\bibnamefont {Dirac}}\ and\ \bibinfo {author} {\bibfnamefont {R.~H.}\
\bibnamefont {Fowler}},\ }\href {\doibase 10.1098/rspa.1929.0094} {\bibfield
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{volume} {123}},\ \bibinfo {pages} {714} (\bibinfo {year}
{1929})}\BibitemShut {NoStop}%
\bibitem [{\citenamefont {Rayleigh}(1894)}]{RayleighBook}%
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~W.~S.}\
@ -1441,9 +1432,9 @@
{G.~Rauhut}}\ and\ \bibinfo {author} {\bibfnamefont {H.-J.}\ \bibnamefont
{Werner}},\ }\href {\doibase
10.1002/(SICI)1096-987X(199808)19:11<1241::AID-JCC4>3.0.CO;2-K} {\bibfield
{journal} {\bibinfo {journal} {J. Comp. Chem.}\ }\textbf {\bibinfo {volume}
{19}},\ \bibinfo {pages} {1241} (\bibinfo {year} {1998})}\BibitemShut
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{journal} {\bibinfo {journal} {J. Comput. Chem.}\ }\textbf {\bibinfo
{volume} {19}},\ \bibinfo {pages} {1241} (\bibinfo {year}
{1998})}\BibitemShut {NoStop}%
\bibitem [{\citenamefont {Sch{\"u}tz}\ \emph {et~al.}(1999)\citenamefont
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{Werner}}]{Schutz_1999}%

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@ -297,8 +297,9 @@ unless otherwise stated, atomic units will be used throughout.
\end{subfigure}
\caption{%
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}).
Only the interacting closed-shell singlets are plotted in the complex plane, becoming degenerate at the EP (black dot).
The contour followed around the EP in order to interchange states is also represented.
Only the interacting closed-shell singlets are shown in the complex plane, becoming degenerate at the EP (black dot).
Following a contour around the EP (black solid) interchanges the states, while a second rotation (black dashed)
returns the states to their original energies.
\label{fig:FCI}}
\end{figure*}
@ -357,6 +358,8 @@ These $\lambda$ values correspond to so-called EPs and connect the ground and ex
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}).
On the real $\lambda$ axis, these EPs lead to the singlet avoided crossing at $\lambda = \Re(\lambda_{\text{EP}})$.
The ``shape'' of this avoided crossing is related to the magnitude of $\Im(\lambda_{\text{EP}})$, with smaller values giving a ``sharper'' interaction.
\hugh{In the limit $U/t \to 0$, the two EPs converge at $\lep \to 0$ to create a conical intersection with
a gradient discontinuity on the real axis.}
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}).
This behaviour can be seen by expanding the radicand in Eq.~\eqref{eq:singletE} as a Taylor series around $\lambda_{\text{EP}}$ to give
@ -1174,16 +1177,21 @@ divergences caused by the MP critical point.
When a Hamiltonian is parametrised by a variable such as $\lambda$, the existence of abrupt changes in the
eigenstates as a function of $\lambda$ indicate the presence of a zero-temperature quantum phase transition (QPT).%
\cite{Heiss_1988,Heiss_2002,Borisov_2015,Sindelka_2017,CarrBook,Vojta_2003,SachdevBook,GilmoreBook}
Meanwhile, as an avoided crossing becomes increasingly sharp, the corresponding EPs move increasingly close to the real axis, eventually forming a critical point.
\hugh{The existence of an EP \emph{on} the real axis is therefore diagnostic of a QPT.\cite{Cejnar_2005, Cejnar_2007a}}
Meanwhile, as an avoided crossing becomes increasingly sharp, the corresponding EPs move increasingly close to the real axis.
\hugh{When these points converge on the real axis, they effectively ``annihilate'' each other and no longer behave as EPs.
Instead, they form a ``critical point'' singularity that resembles a conical intersection, and
the convergence of a pair of complex-conjugate EPs on the real axis is therefore diagnostic of a QPT.\cite{Cejnar_2005, Cejnar_2007a}}
Since the MP critical point corresponds to a singularity on the real $\lambda$ axis, it can immediately be
recognised as a QPT with respect to varying the perturbation parameter $\lambda$.
However, a conventional QPT can only occur in the thermodynamic limit, which here is analogous to the complete
basis set limit.\cite{Kais_2006}
The MP critical point and corresponding $\beta$ singularities in a finite basis must therefore be modelled by pairs of EPs
that tend towards the real axis, exactly as described by Sergeev \etal\cite{Sergeev_2005}
The MP critical point and corresponding $\beta$ singularities in a finite basis must therefore be modelled by pairs of
complex-conjugate EPs that tend towards the real axis, exactly as described by Sergeev \etal\cite{Sergeev_2005}
In contrast, $\alpha$ singularities correspond to large avoided crossings that are indicative of low-lying excited
states which share the symmetry of the ground state,\cite{Goodson_2004} and are thus not manifestations of a QPT.
\hugh{Notably, since the exact MP critical point corresponds to the interaction between a bound state
and the continuum, its functional form is more complicated than a conical intersection and remains an open question.}
%=======================================
\subsection{Critical Points in the Hubbard Dimer}

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