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Xavier Andrade edited Sternheimer.tex
over 9 years ago
Commit id: 52b80e1f1ca4f99c7a60c11efb345809e9cdeb3a
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diff --git a/Sternheimer.tex b/Sternheimer.tex
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...
where $\varphi_k(\vec r)$ are the wave-functions of the static
Kohn-Sham Hamiltonian $H$ obtained by taking $\lambda=0$
\begin{equation}
H\varphi_k(\vec r)
=\epsilon_\io\varphi_\io(\vec =\epsilon_k\varphi_k(\vec r)
\,,
\end{equation}
and $\delta\varphi_{\io}(\vec r, \omega)$ are the first order variations of
...
%\begin{multline}
\begin{equation}
\label{eq:sternheimer}
\left\{\op{\HH} \left\{H -
\epsilon_\io\pm\omega \epsilon_k\pm\omega +
\imi\eta\right\}\delta\varphi_{\io}(\vec \mathrm{i}\eta\right\}\delta\varphi_{k}(\vec r, \pm\omega) = \\
-\mathrm{P}_c\,\delta{\op{\HH}}(\pm\omega) \varphi_\io(\vec -\mathrm{P}_c\,\delta{H}(\pm\omega) \varphi_k(\vec r)
\,,
\end{equation}
%\end{multline}
...
%\begin{multline}
\begin{equation}
\label{eq:h1}
\delta{\op{\HH}}(\omega)=
\delta{\op{\vv}}(\vec{r}) \delta{H}(\omega)=
\delta{V}(\vec{r})
+\mint{r'} \frac{\delta{n}(\vec{r}',\omega)}{|\vec{r}-\vec{r}'|}
+\mint{r'} f_{\rm xc}(\vec r, \vec r', \omega)\,\delta{n}(\vec{r'}, \omega)
\ .
...
finite \(\eta\) allows us to solve numerically the Sternheimer
equation close to re\-so\-nan\-ces, as it removes the divergences of
this equation.} The projector \(\mathrm{P}_c\) effectively removes
the components of
\(\delta\varphi_{\io}(\vec \(\delta\varphi_{k}(\vec r, \pm\omega)\) in the
subspace of the occupied ground-state wave-functions. In linear
response, these components do not contribute to the variation of the
density\footnote{This is straightforward to prove by expanding the
variation of the wave-functions in terms of the ground-state
wave-functions, using standard perturbation theory, and then
replacing the resulting expression in the variation of the density,
Eq.~(\ref{eq:varrho}).}, and therefore we can safely ignore the
projector for first-order response calculation. This is important for
large systems as the cost of the calculation of the projections scales
quadratically with the number of orbitals.
The first term of
\(\delta{\op{\HH}}(\omega)\) \(\delta{H}}(\omega)\) comes from the external
perturbative field, while the next two represent the variation of the
Hartree and exchange-correlation potentials. The exchange-correlation
kernel is a functional of the ground-state density $n$, and is