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Xavier Andrade edited Complex DFT.tex
over 9 years ago
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matrix elements such as the density or kinetic energy.
In order to define the complex-scaled xc potential, it is necessary to perform an analytic continuation procedure~\cite{Larsen:2013cw}.
In standard DFT the
Kohn--Sham KS equations
are obtained by taking the derivative of the energy functional with respect
to the wavefunctions. Solving the equations corresponds to searching
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~\cite{WM07}.
The complex-scaled versions
of the
Kohn--Sham KS equations thereby become similar to the usual ones:
\begin{align}
\left[-\frac12 \ee^{-\ii2\theta}\nabla^2 + v_\theta(\vec r)
\right] \varphi_{\theta n}(\vec r) = \varphi_{\theta n}(\vec r) \epsilon_{\theta n}\ .
...
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
Kohn--Sham 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