]> hackdaworld.org Git - lectures/latex.git/commitdiff
entered brakets to hf forces, still need to modify final result!
authorhackbard <hackbard@hackdaworld.org>
Mon, 12 Sep 2011 13:26:42 +0000 (15:26 +0200)
committerhackbard <hackbard@hackdaworld.org>
Mon, 12 Sep 2011 13:26:42 +0000 (15:26 +0200)
posic/thesis/basics.tex

index d80a4d03d366e3a0d8ecb54534773465cf5abdf3..bd2453ecf5594eb5fc9b4d5df33cbbbe3fced8c0 100644 (file)
@@ -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 $\Phi_j$.