this is for holding javascript data
Xavier Andrade edited Sternheimer2.tex
over 9 years ago
Commit id: d80d87e24c530c3cf5caf42d2c7a978238163609
deletions | additions
diff --git a/Sternheimer2.tex b/Sternheimer2.tex
index 8fe111d..f5ba42a 100644
--- a/Sternheimer2.tex
+++ b/Sternheimer2.tex
...
We can solve for linear response to various different perturbations. The most straight-forward case is the response of a finite system to an electric field \(\mathcal{E}_{i,\omega}\) with frequency \(\omega\) in the direction \(i\) , where the perturbation operator is \(\delta \hat v = \hat r_i\)~\cite{Andrade_2007}. In this case the polarizability can be calculated as
%
\begin{align}
\alpha_{ij} \left( \omega \right) = - \sum_n f_n \left[ \langle \varphi_n \vert r_i \vert \frac{\partial \varphi_n}{\partial \mathcal{E}_{j, \omega}} \rangle + \langle \frac{\partial
\varphi_n}{\partial \varphi_{n}}{\partial \mathcal{E}_{j, -\omega}} \vert r_i \vert \varphi_n \rangle \right] \label{eq:sternheimer_polarizability}\ .
\end{align}
%
The calculations of the polarizability yield optical response properties~\cite{Andrade_2007,Vila_2010} and, for imaginary frequencies, van der Waals coefficients~\cite{Botti_2008}.
...
%
\begin{multline}
m^{-1}_{ijn\vec{k}} = \frac{\partial^2 \epsilon_{n\vec{k}}}{\partial k_i \partial k_j}
= \delta_{ij} + \left<
\varphi_{nk} \varphi_{n\vec{k}} \left| \frac{\partial \hat{H}}{\partial \vec{k}} \right| \frac{\partial
\varphi_{n\vec{k}}{\partial \varphi_{n\vec{k}}}{\partial \vec{k}} \right> + \mathrm{cc.}
%\\
%+ \\
+ \left< \varphi_{n\vec{k}} \left| \left[ \hat{\vec{r}}, \left[ \hat{\vec{r}}, \hat{v}_{\alpha} \right] \right] \right| \varphi_{n\vec{k}} \right>\ .
\end{multline}
The $\vec{k} \cdot \vec{p}$ wavefunctions can be used to compute response to electric fields in periodic systems.