From: hackbard Date: Mon, 12 Sep 2011 13:26:42 +0000 (+0200) Subject: entered brakets to hf forces, still need to modify final result! X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=commitdiff_plain;h=768e3639a14034a169ae6e347f0b132c4f0f397d entered brakets to hf forces, still need to modify final result! --- diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex index d80a4d0..bd2453e 100644 --- a/posic/thesis/basics.tex +++ b/posic/thesis/basics.tex @@ -558,9 +558,9 @@ However, moving an ion, i.e.\ altering its position, changes the wave functions Writing down the derivative of the total energy $E$ with respect to the position $\vec{R}_i$ of ion $i$ \begin{equation} \frac{dE}{d\vec{R_i}}= - \sum_j \Phi_j^* \frac{\partial H}{\partial \vec{R}_i} \Phi_j -+\sum_j \frac{\partial \Phi_j^*}{\partial \vec{R}_i} H \Phi_j -+\sum_j \Phi_j^* H \frac{\partial \Phi_j}{\partial \vec{R}_i} + \sum_j \langle \Phi_j | \frac{\partial H}{\partial\vec{R}_i} | \Phi_j \rangle ++\sum_j \langle \frac{\partial \Phi_j}{\partial\vec{R}_i} | H \Phi_j \rangle ++\sum_j \langle \Phi_j H | \frac{\partial \Phi_j}{\partial \vec{R}_i} \rangle \text{ ,} \end{equation} indeed reveals a contribution to the change in total energy due to the change of the wave functions $\Phi_j$.