Transferred RMP critical point discussion from notebook as skeleton.
This commit is contained in:
parent
1900836b7f
commit
f9b9d520ac
@ -9,6 +9,7 @@
|
||||
\definecolor{hughgreen}{RGB}{0, 128, 0}
|
||||
\newcommand{\titou}[1]{\textcolor{red}{#1}}
|
||||
\newcommand{\hugh}[1]{\textcolor{hughgreen}{#1}}
|
||||
\newcommand{\hughDraft}[1]{\textcolor{orange}{#1}}
|
||||
\newcommand{\trash}[1]{\textcolor{red}{\sout{#1}}}
|
||||
\newcommand{\trashHB}[1]{\textcolor{orange}{\sout{#1}}}
|
||||
|
||||
@ -1239,10 +1240,95 @@ In contrast, $\alpha$ singularities correspond to large avoided crossings that a
|
||||
states which share the symmetry of the ground state,\cite{Goodson_2004} and are thus not manifestations of a QPT.
|
||||
|
||||
%=======================================
|
||||
%\subsection{Critical Point in the Hubbard Dimer}
|
||||
%\label{sec:critical_point_hubbard}
|
||||
\subsection{Critical Points in the Hubbard Dimer}
|
||||
\label{sec:critical_point_hubbard}
|
||||
%=======================================
|
||||
|
||||
%------------------------------------------------------------------%
|
||||
% Figure on the RMP critical point
|
||||
%------------------------------------------------------------------%
|
||||
\begin{figure*}[t]
|
||||
\begin{subfigure}{0.49\textwidth}
|
||||
\includegraphics[height=0.65\textwidth]{rmp_critical_point}
|
||||
\subcaption{\label{subfig:rmp_cp}}
|
||||
\end{subfigure}
|
||||
\begin{subfigure}{0.49\textwidth}
|
||||
\includegraphics[height=0.65\textwidth]{rmp_critical_point_surf}
|
||||
\subcaption{\label{subfig:rmp_cp_surf}}
|
||||
\end{subfigure}
|
||||
\caption{%
|
||||
\hugh{RMP critical point in the Hubbard dimer.}
|
||||
\label{fig:RMP_cp}}
|
||||
\end{figure*}
|
||||
%------------------------------------------------------------------%
|
||||
|
||||
\hughDraft{%
|
||||
The simplified site basis of the Hubbard dimer makes explicitly modelling the ionisation continuum
|
||||
impossible.
|
||||
To model the auto-ionisation in the Hubbard dimer, we need to turn one of the sites into a ghost atom that will act as
|
||||
a destination for ionised electrons. We do this by considering an asymmetric Hubbard dimer where the "atomic" site
|
||||
has a negative diagonal term in the one-electron Hamiltonian, representing the nuclear attraction. This term is already
|
||||
encoded in the Initialisation section such that the core Hamiltonian is
|
||||
To model the doubly-occupied atom, we can define our reference HF state as the configuration with $\theta = 0$ and energy
|
||||
\begin{equation}
|
||||
\frac{1}{2} (2 U - 4 \epsilon)
|
||||
\end{equation}
|
||||
The RMP Hamiltonian then becomes
|
||||
...
|
||||
}
|
||||
|
||||
\hughDraft{%
|
||||
Now let's think about the physics of the problem...
|
||||
For the ghost site to truly represent ionised electrons, we need the hopping term to vanish (or become very small).
|
||||
$U$ controls the strength of the HF repulsive potential. A stronger repulsion will encourage the electrons to be forced
|
||||
away from the "atomic" site at a less negative value of $\lambda$.
|
||||
$\epsilon$ controls the strength of attraction to the atom. A stronger attraction to the nucleus will mean that the electrons
|
||||
are more tightly bound to the atom and a more negative $\lambda$ will be needed for auto-ionisation.
|
||||
We therefore expect that the position of the RMP critical point will be controlled by the ratio $\epsilon / U$, with smaller ratios
|
||||
making ionisation occur closer to $\lambda$ origin, and making the divergence in these cases more likely.
|
||||
}
|
||||
|
||||
\hughDraft{%
|
||||
Taking the exact case with $t=0$, the RMP energies becomes
|
||||
\begin{subequations}
|
||||
\begin{align}
|
||||
E_{-} &= 2U - 2 \epsilon - U \lambda
|
||||
\\
|
||||
E_{\text{S}} &= U - \epsilon - U \lambda
|
||||
\\
|
||||
E_{+} &= U \lambda
|
||||
\end{align}
|
||||
\end{subequations}
|
||||
By comparison with Fig.~\ref{fig:RMP_cp}, the critical point can be identified as by solving $E_{-} = E_{+}$,
|
||||
giving
|
||||
\begin{equation}
|
||||
\lc = 1 - \epsilon / U.
|
||||
\end{equation}
|
||||
Thus, as expected, the critical point lies on the real axis and moves closer to the origin for larger
|
||||
$U / \epsilon$.
|
||||
}
|
||||
|
||||
\hughDraft{%
|
||||
The position of the critical point is controlled by the ratio $\epsilon / U$.
|
||||
If the magnitude of the ratio becomes greater than one, then the series diverges.
|
||||
We can interpret large $U$ as strong electron repulsion effects in electron dense molecules,
|
||||
such as \ce{F-}. A small $\epsilon$ is also likely to correspond to
|
||||
strong nuclear screening by the core and valence electrons. Both of these factors are
|
||||
common in atoms on the right-hand-side of periodic table,
|
||||
\eg\ \ce{F}, \ce{O}, \ce{Ne}, etc, as well as negatively-charged species, and so we recover the
|
||||
class $\beta$ system classification.
|
||||
}
|
||||
|
||||
\hughDraft{%
|
||||
In practical calculations, one considers the perturbation energy in a finite basis and the critical point is modelled
|
||||
as a cluster of branch points close to the real axis. While we cannot change the size of our basis, we can adjust
|
||||
the extent to which the second site behaves as a ghost by making the hopping term larger.
|
||||
When $t$ is (slightly) non-zero, our modelled critical point becomes an EP point close to the real axis with a sharp
|
||||
associated avoided crossing for real $\lambda$. If $t$ becomes larger, this avoided crossing becomes less sharp and the EPs
|
||||
move away from the real axis. This mirrors the discussion of EPs approaching the real axis in the exact basis.
|
||||
This effect is shown by the dashed lines in Fig.~\ref{fig:RMP_cp}.
|
||||
}
|
||||
|
||||
%%====================================================
|
||||
%\subsection{The physics of quantum phase transitions}
|
||||
%%====================================================
|
||||
|
BIN
Manuscript/rmp_critical_point.pdf
Normal file
BIN
Manuscript/rmp_critical_point.pdf
Normal file
Binary file not shown.
BIN
Manuscript/rmp_critical_point_surf.pdf
Normal file
BIN
Manuscript/rmp_critical_point_surf.pdf
Normal file
Binary file not shown.
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user