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David Strubbe edited Complex DFT.tex
over 9 years ago
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...
are obtained by taking the functional derivative of the energy functional with respect
to the density. Solving the equations corresponds to searching
for a stationary point, with the idea that this minimizes the energy.
In our
case case, we cannot minimize the energy
functional functional, as it is
complex-valued~\cite{WM07}. complex-valued~\cite{WM07}, but we can still search for stationary points to find the resonances~\cite{Whitenack_2010,WW11}.
The complex-scaled version
of the KS equations thereby become similar to the usual ones:
\begin{align}
...
\ee^{-\ii\theta}\int\dee \rprime\, \frac{n_\theta(\vec r')}{\left| \vec r'-\vec r\right|}
\end{align}
is determined by solving the Poisson equation defined by the complex density.
Together with the
xc XC potential,
\begin{align}
v_\xc^\theta(\vec r) &= \fdiff{E_\xc^\theta[n_\theta]}{n_\theta(\vec r)},
\end{align}
this defines a self-consistency cycle very similar to ordinary
KS DFT although more care must be taken to occupy the correct states,
as they are no longer simply ordered by energy.
The lowest-energy resonance of a system is then found by searching for
stationary points~\cite{WM07} of the
functional~\cite{Whitenack_2010,WW11}.
Fig.~\ref{fig:cs-ionization-He} shows calculated ionization rates for the He~1$s$~state in a
uniform Stark-type electric field as a function of field strength.