minor edits
This commit is contained in:
parent
afd5081949
commit
0d58a4c1b0
@ -147,7 +147,7 @@ Each of these points is illustrated using the Hubbard dimer at half filling, whi
|
||||
|
||||
% SPIKE THE READER
|
||||
Perturbation theory isn't usually considered in the complex plane.
|
||||
Normally it is applied using real numbers as one of very few available tools for
|
||||
Normally, it is applied using real numbers as one of very few available tools for
|
||||
describing realistic quantum systems.
|
||||
In particular, time-independent Rayleigh--Schr\"odinger perturbation theory\cite{RayleighBook,Schrodinger_1926}
|
||||
has emerged as an instrument of choice among the vast array of methods developed for this purpose.%
|
||||
@ -439,7 +439,7 @@ setting $\lambda = 1$ then yields approximate solutions to Eq.~\eqref{eq:SchrEq}
|
||||
|
||||
% MATHEMATICAL REPRESENTATION
|
||||
Mathematically, Eq.~\eqref{eq:E_expansion} corresponds to a Taylor series expansion of the exact energy
|
||||
around the reference system $\lambda = 0$.
|
||||
around the reference system $\lambda~=~0$.
|
||||
The energy of the target ``physical'' system is recovered at the point $\lambda = 1$.
|
||||
However, like all series expansions, Eq.~\eqref{eq:E_expansion} has a radius of convergence $\rc$.
|
||||
When $\rc < 1$, the Rayleigh--Schr\"{o}dinger expansion will diverge
|
||||
@ -576,15 +576,15 @@ In the Hubbard dimer, the HF energy can be parametrised using two rotation angle
|
||||
\label{eq:EHF}
|
||||
E_\text{HF}(\ta, \tb) = -t\, \qty( \sin \ta + \sin \tb ) + \frac{U}{2} \qty( 1 + \cos \ta \cos \tb ),
|
||||
\end{equation}
|
||||
where we have introduced \titou{occupied $\psi_1^{\sigma}$} and \titou{unoccupied $\psi_2^{\sigma}$} molecular orbitals for
|
||||
where we have introduced \titou{occupied $\phi_1^{\sigma}$} and \titou{unoccupied $\phi_2^{\sigma}$} molecular orbitals for
|
||||
the spin-$\sigma$ electrons as
|
||||
\begin{subequations}
|
||||
\begin{align}
|
||||
\label{eq:psi1}
|
||||
\titou{\psi_1^{\sigma}} & = \hphantom{-} \cos(\frac{\ts}{2}) \Lsi + \sin(\frac{\ts}{2}) \Rsi,
|
||||
\titou{\phi_1^{\sigma}} & = \hphantom{-} \cos(\frac{\ts}{2}) \Lsi + \sin(\frac{\ts}{2}) \Rsi,
|
||||
\\
|
||||
\label{eq:psi2}
|
||||
\titou{\psi_2^{\sigma}} & = - \sin(\frac{\ts}{2}) \Lsi + \cos(\frac{\ts}{2}) \Rsi
|
||||
\titou{\phi_2^{\sigma}} & = - \sin(\frac{\ts}{2}) \Lsi + \cos(\frac{\ts}{2}) \Rsi
|
||||
\end{align}
|
||||
\label{eq:RHF_orbs}
|
||||
\end{subequations}
|
||||
@ -596,9 +596,9 @@ In the weak correlation regime $0 \le U \le 2t$, the angles which minimise the H
|
||||
\end{equation}
|
||||
giving the molecular orbitals
|
||||
\begin{align}
|
||||
\titou{\psi_{1,\text{RHF}}^{\sigma}} & = \frac{\Lsi + \Rsi}{\sqrt{2}},
|
||||
\titou{\phi_{1,\text{RHF}}^{\sigma}} & = \frac{\Lsi + \Rsi}{\sqrt{2}},
|
||||
&
|
||||
\titou{\psi_{2,\text{RHF}}^{\sigma}} & = \frac{\Lsi - \Rsi}{\sqrt{2}},
|
||||
\titou{\phi_{2,\text{RHF}}^{\sigma}} & = \frac{\Lsi - \Rsi}{\sqrt{2}},
|
||||
\end{align}
|
||||
and the ground-state RHF energy (Fig.~\ref{fig:HF_real})
|
||||
\begin{equation}
|
||||
@ -1351,7 +1351,7 @@ idealised destination for the ionised electrons with a non-zero (yet small) hopp
|
||||
Taking the value $t=0.1$ (Fig.~\ref{subfig:rmp_cp}: dashed lines), the critical point becomes
|
||||
an avoided crossing with a complex-conjugate pair of EPs close to the real axis (Fig.~\ref{subfig:rmp_cp_surf}).
|
||||
\titou{In contrast to the exact critical point with $t=0$, the ground-state energy remains
|
||||
smooth through this avoided crossing.}
|
||||
smooth through this avoided crossing, with a more gradual drop in the atomic site density.}
|
||||
In the limit $t \to 0$, these EPs approach the real axis (Fig.~\ref{subfig:rmp_ep_to_cp}) \titou{and the
|
||||
avoided crossing becomes a gradient discontinuity},
|
||||
mirroring Sergeev's discussion on finite basis
|
||||
@ -1438,8 +1438,8 @@ electron density on the left and right sites, defined for each spin as
|
||||
where $\rho_{\mathcal{L}}^{\sigma}$ ($\rho_{\mathcal{R}}^{\sigma}$) is the spin-$\sigma$ electron density
|
||||
on the left (right) site.
|
||||
This density difference is shown for the UMP ground-state at $U = 5 t$ in Fig.~\ref{fig:ump_dens} (solid lines).
|
||||
Here, the transfer of the high-spin electron from the right site to the left site can be seen as $\lambda$ passes through 1
|
||||
(and similarly for the low-spin electron).}
|
||||
Here, the transfer of the spin-up electron from the right site to the left site can be seen as $\lambda$ passes through 1
|
||||
(and similarly for the spin-down electron).}
|
||||
|
||||
% SHARPNESS AND QPT
|
||||
The ``sharpness'' of the avoided crossing is controlled by the correlation strength $U/t$.
|
||||
|
@ -192,7 +192,7 @@ These points correspond to the intersection of two surfaces rather than an avoid
|
||||
leading to the sudden change in the eigenstates.
|
||||
It is possible to encircle the CP in the complex plane, but unlike an EP, this will leave the eigenstates unchanged.
|
||||
We have included a new plot of the ``atomic'' site electron density as a function of $\lambda$ to illustrate
|
||||
the sudden autoionisation process at the critical point.
|
||||
the sudden autoionisation process at the RMP critical point.
|
||||
We have also improved our discussion regarding these features using more explicit references to Figs.~7 and 8.
|
||||
Finally, we have endeavoured to illustrate the UMP critical point by considering the difference in electron densities on the left and right sites, as shown in an additional figure.
|
||||
|
||||
@ -202,8 +202,8 @@ Finally, we have endeavoured to illustrate the UMP critical point by considering
|
||||
Presumably, the exact function is known to some order and/or inside of some radius of convergence.
|
||||
The approximant is fitted in this region to match the exact function and then only the approximant is used beyond the original radius of convergence or at higher order.
|
||||
\end{formal}
|
||||
\noindent {As mentioned in the manuscript, the Pad\'e coefficients are determined by solving a set of linear equations that relate these coefficients with the low-order terms in the Taylor series.
|
||||
This is the only knowledge required to compute these.
|
||||
\noindent {As mentioned in the manuscript, the Pad\'e (or quadratic) coefficients are determined by solving a set of linear equations that relate these coefficients with the low-order terms in the Taylor series.
|
||||
This is the only knowledge required to compute these approximants.
|
||||
A minor modification has been performed to clarify this.}
|
||||
|
||||
\begin{formal}
|
||||
|
Loading…
Reference in New Issue
Block a user