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Xavier Andrade edited Sternheimer2.tex
over 9 years ago
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...
\epsilon_{ij} = \delta_{ij} + \frac{4 \pi}{V} \alpha_{ij}
\end{align}
where $V$ is the volume of the unit cell.
We can compute the Born charges from the electric-field response in either finite or periodic systems (as a complementary approach to using the vibrational response):
\begin{align}
Z^{*}_{i j \alpha} = -\frac{\partial^2 E}{\partial \mathcal{E}_i \partial R_{j \alpha}} = \frac{\partial F_{j \alpha}}{\partial \mathcal{E}_i}
=
\end{align}
single-point %We can compute the Born charges from the electric-field response in either finite or periodic systems (as a complementary approach to using the vibrational response):
%\begin{align}
% Z^{*}_{i j \alpha} = -\frac{\partial^2 E}{\partial \mathcal{E}_i \partial R_{j \alpha}} = \frac{\partial F_{j \alpha}}{\partial \mathcal{E}_i}
% =
%\end{align}
%single-point Berry phase for polarization.
'symmetrization' %'symmetrization' of $\epsilon$ and Born charge tensors
solvers: %solvers: cg, bicgstab, qmr. when applicable.
% ought to discuss dichroism?
% Arto's stuff
% magnetic is non-self-consistent if wfns are real.
cite %cite my chapter on linear response