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...
and lifetime.
Mathematically, resonances can be defined as poles of the scattering
matrix or cross-section at complex
energies.\cite{PhysRev.56.750,Hatano01022008} energies~\cite{PhysRev.56.750,Hatano01022008}.
If a pole is close to the
real energy axis it will produce a large, narrow peak in the
cross-section of scattered continuum states close to that energy.
...
define the energy $\epsilon_0$ and width $\Gamma$ of the
resonance. More details can be found in the many reviews of complex scaling~\cite{simon1973resonances,Reinhardt_1982,Ho19831}.
\begin{figure}
\centering
\includegraphics{fig-cs-spectrum}
\includegraphics{fig-cs-potential}
\caption{Spectrum (left) of one-dimensional complex-scaled single-particle
Hamiltonian with potential
$v(x) = 3(x^2 - 2) \ee^{-x^2 / 4}$ and $\theta=0.5$.
The lowest-energy resonance, here located close to the origin,
does not lie exactly on the real axis but has an
imaginary part of about $-10^{-5}$. Right: The potential (blue)
and the real (fully drawn) and imaginary (dotted) parts of the
two bound and three lowest resonant wavefunctions. For improved visualization,
the wavefunctions
are vertically displaced by the real parts of their energies.}
\label{fig:cs-spectrum}
\end{figure}
A typical example of a spectrum of the transformed Hamiltonian $\hat H_\theta$
is shown in
Figure \ref{fig:cs-spectrum}. Figure~\ref{fig:cs-spectrum}.
The bound-state energies are unchanged, the continuum rotates by
$-2 \theta$ around the origin, and resonances appear as isolated
eigenvalues in the fourth quadrant once $\theta$ is sufficiently large
...
for independent particles or
in combination with DFT and
selected
XC
functionals\cite{Larsen:2013cw}. functionals~\cite{Larsen:2013cw}.
The energy functional in Kohn--Sham DFT consists of several
terms that are all expressible as integrals of the density or the
wavefunctions with the kinetic operator and various potentials.
...
for a stationary point, with the idea that this minimizes the energy.
In our case we cannot minimize the energy functional as it is
complex-valued, but we can search for a stationary point in exactly the same
way as has previously been
argued\cite{WM07}. argued~\cite{WM07}.
The complex-scaled versions
of the Kohn--Sham equations thereby become similar to the usual ones:
\begin{align}
...
\right] \psi_{\theta n}(\vec r) = \psi_{\theta n}(\vec r) \epsilon_{\theta n}.
\end{align}
The effective potential $v_\theta(\vec r)$ is the functional derivative
of the energy functional with respect to the density
$n_\theta(\ve $n_\theta(\vec r)$, and therefore
consists of the terms
\begin{align}
v_\theta(\vec r) \equiv \fdiff{E}{n_\theta(\vec r)} =
...
stationary points~\cite{WM07} of the
functional~\cite{Whitenack_2010,WW11}.
\begin{figure}
\includegraphics{ionization-He}
\caption{Ionization rate of He atom in an electric field as a function of field strength. From Ref.~\cite{Larsen:2013cw}}
\label{fig:cs-ionization-He}
\end{figure}
Figure~\ref{fig:cs-ionization-He} shows calculated ionization rates of the He 1s state in a
uniform Stark-type electric field as a function of field strength.
In the limit of weak electric fields, the simple perturbative approximation