this is for holding javascript data
David Strubbe edited Sternheimer2.tex
over 9 years ago
Commit id: d258a9a845a7c44041020e32c989ca12c7742ed9
deletions | additions
diff --git a/Sternheimer2.tex b/Sternheimer2.tex
index f43ee17..411e598 100644
--- a/Sternheimer2.tex
+++ b/Sternheimer2.tex
...
Unfortunately the $\vec{k} \cdot \vec{p}$ perturbation is not usable to calculate the polarization \cite{Resta_2007}, and a sum over strings of k-points on a finer grid is required. We have implemented the special case of a $\Gamma$-point calculation for a large supercell, where the single-point Berry phase can be used \cite{Yaschenko1998}. For cell sizes $L_i$ in each direction, the dipole moment is derived from the determinant of a matrix whose basis is the occupied KS orbitals:
\begin{align}
\mu_i = - \frac{e L_i}{2 \pi}
\mathcal{I} \mathcal{I}\ {\rm ln}\ {\rm det}\ \left< \varphi_n \left|
\exp(- e^{- 2 \pi i
x_i/L_i) x_i/L_i} \right| \varphi_m \right>
\end{align}
% magnetic is non-self-consistent if wfns are real.