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David Strubbe edited Sternheimer2.tex
over 9 years ago
Commit id: a50ecd236042f01b60dc02bfd02e5123d68c272d
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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}\ \mathrm{Im}\ {\rm ln}\ {\rm det}\ \left< \varphi_n \left| e^{- 2 \pi i x_i/L_i} \right| \varphi_m \right>\ .
\end{align}
% magnetic is non-self-consistent if wfns are real.