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David Strubbe edited Sternheimer.tex
over 9 years ago
Commit id: 19bd2788da15970cdba7966234b517d857031539
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...
We can solve for linear response to various different perturbations. To compute vibrational frequencies,
we calculate response to the ionic displacement perturbation
$\partial H/\partial R_{i \alpha} = \partial V_{\alpha}/\partial x_i$, for each direction $i$ and atom $\alpha$.
% FIXME: make clear this is a non-local operator in general
currently only implemented in finite case
The elements of the dynamical matrix are
\begin{align}
D_{i \alpha, j \beta} = \frac{\partial^2 E}{\partial R_{i \alpha} \partial R_{j \beta}} = D_{i \alpha, j \beta}^{\rm ion-ion} + \sum_k \left[ f_k \left< \varphi_k \left| \frac{\partial V_{\alpha}}{\partial x_i} \right| \frac{\partial \varphi_k}{\partial R_{j \beta}} \right> + {\rm cc.}
+ \delta_{\alpha \beta} \left< \varphi_k \left| \frac{\partial^2 V_{\alpha}}{\partial x_i \partial x_j} \right| \varphi_k \right> \right]
\end{align}
The ion-ion term is
\begin{align}
D_{i \alpha, j \beta}^{\rm ion-ion} =
\begin{cases}
...
-Z_\alpha Z_\beta \left[ \frac{\delta_{ij}}{\left|R_\alpha - R_\beta \right|^3} - 3 \frac{\left( R_{i \alpha} - R_{i \beta} \right)}{\left|R_\alpha - R_\gamma \right|^4} \right] & \textrm{if}\ \alpha \ne \beta
\end{cases}
\end{align}
where $Z_\alpha$ is the ionic charge of atom $\alpha$.
The matrix elements of the perturbation are best calculated by differentiating the wavefunctions, as discussed for the forces in section XXX. % FIXME
\begin{align}
\left< \varphi_k \left| \frac{\partial V_{\alpha}}{\partial x_i} \right| \frac{\partial \varphi_k}{\partial R_{j \beta}} \right> =