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Xavier Andrade edited Complex DFT.tex
over 9 years ago
Commit id: ca25e3fbc028f48951b2f9ecf21cab0ea011f248
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diff --git a/Complex DFT.tex b/Complex DFT.tex
index c85e16b..d9b7a14 100644
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equation with the boundary condition that the wave must asymptotically
have the form
\begin{align}
\phi(r) \sim \frac{\mathrm{e}^{\ii
k}}{r}/r\quad\textrm{as}\quad k}}{r}\quad\textrm{as}\quad r\rightarrow\infty\ ,
\end{align}
where the momentum $k$ is complex and has a negative imaginary part.
This causes the state to diverge exponentially in space as
...
states and operators are represented
by means of the transformation
\begin{align}
\hat
R_\theta R_\theta\, \psi(\vec r) = \ee^{\ii N \theta / 2} \psi(\vec r \ee^{\ii\theta})\ ,
\end{align}
where $N$ is the number of spatial dimensions to which the scaling operation
is applied, and $\theta$ is a fixed \emph{scaling angle} which deteremines
...
stationary points~\cite{WM07} of the
functional~\cite{Whitenack_2010,WW11}.
Figure~\ref{fig:cs-ionization-He} Fig.~\ref{fig:cs-ionization-He} shows calculated ionization rates
of for the
He 1s state 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 approximation
by Ammosov, Delone and Krainov~\cite{adk}, which is depends
only on the ionization potential, approaches the accurate reference calculation
by Scrinzi and co-workers~\cite{PhysRevLett.83.706}.
This demonstrates that the ionization rate is determined largely by the
ionization potential for weak fields. As the
LDA local density approximation is known to produce inaccurate ionization potentials
due to its wrong asymptotic form at large distances,
the LDA it necessarily yields
inaccurate rates at low fields.
Meanwhile exact exchange, which is known to produce
accurate ionization energies, predicts ionization rates
much closer to the reference calculation. The key property
of the
XC xc functional that allows accurate determination of decay rates
from complex-scaled DFT therefore appears to be that it must yield
accurate ionization potentials, which is linked to its ability
to reproduce the correct asymptotic form of the potential at large distances