From 6113eb1e449badc952f4c113c5ca90ad510411d0 Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 21 Sep 2006 07:38:53 +0000 Subject: [PATCH] tersoff fixes --- posic/thesis/basics.tex | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex index d3c91aa..1de8827 100644 --- a/posic/thesis/basics.tex +++ b/posic/thesis/basics.tex @@ -183,7 +183,7 @@ In order to calculate the forces the derivation of the potential with respect to This is gradually done in the following. The $n$th component of the force acting on atom $i$ is \begin{eqnarray} -F_n^i & = & - \frac{\partial}{\partial x_n} \sum_{j \neq i} V_{ij} \nonumber\\ +F_n^i & = & - \frac{\partial}{\partial x_n^i} \sum_{j \neq i} V_{ij} \nonumber\\ & = & \sum_{j \neq i} \Big( \partial_{x_n^i} f_C(r_{ij}) \big[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \big] + \nonumber\\ & & + f_C(r_{ij}) \big[ \partial_{x_n^i} f_R(r_{ij}) + b_{ij} \partial_{x_n^i} f_A(r_{ij}) + f_A(r_{ij}) \partial_{x_n^i} b_{ij} \big] \Big) \end{eqnarray} @@ -209,11 +209,11 @@ The angle $\theta_{ijk}$ can be expressed by the atom distances with the law of Using the expressions \eqref{eq:d_cutoff} and \eqref{eq:d_theta} the derivation of $b_{ij}$ with respect to $x^i_n$ can be written as: \begin{eqnarray} \partial_{x^i_n} b_{ij} & = & -- \frac{1}{2n_i} \chi_{ij} \Bigg( 1 + \beta_i^{n_i} \Bigg[ \sum_{k \ne i,j} \bigg( f_C(r_{ij}) \omega_{ik} \Big( 1 + \frac{c_i^2}{d_i^2} - \frac{c_i^2}{d_i^2 + (h_i - \cos \theta_{ijk})^2} \Big) \bigg)^{n_i} \Bigg] \Bigg)^{-\frac{1}{2n_i} - 1} \times \nonumber\\ -&& \times n_i \beta_i^{n_i} \Bigg[ \sum_{k \ne i,j} f_C(r_{ik}) \omega_{ik} \Big( 1 \frac{c_i^2}{d_i^2} - \frac{c_i^2}{d_i^2 + (h_i - \cos \theta_{ijk})^2} \Big) \Bigg]^{n_i -1} \times \nonumber\\ -&& \times \sum_{k \ne i,j} \Bigg( \omega_{ik} \Big( 1 + \frac{c_i^2}{d_i^2} - \frac{c_i^2}{d_i^2 + (h_i - \cos \theta_{ijk})^2} \Big) \partial_{x^i_n} f_C(r_{ik}) + \nonumber\\ -&& + f_C(r_{ik}) \omega_{ik} (-1) \frac{c_i^2}{(d_i^2 + (h_i - \cos \theta_{ijk})^2)^2} \times \nonumber\\ -&& \times 2 \Big( h_i - \cos \theta_{ijk} \Big) \sin \theta_{ijk} \partial_{x^i_n} \theta_{ijk} \Bigg) +- \frac{1}{2n_i} \chi_{ij} \Bigg( 1 + \beta_i^{n_i} \Bigg[ \sum_{k \ne i,j} \bigg( f_C(r_{ik}) \omega_{ik} \Big( 1 + \frac{c_i^2}{d_i^2} - \frac{c_i^2}{d_i^2 + (h_i - \cos \theta_{ijk})^2} \Big) \bigg)^{n_i} \Bigg] \Bigg)^{-\frac{1}{2n_i} - 1} \times \nonumber\\ +&& \times n_i \beta_i^{n_i} \sum_{k \ne i,j} \Bigg( \Bigg[ f_C(r_{ik}) \omega_{ik} \Big( 1 + \frac{c_i^2}{d_i^2} - \frac{c_i^2}{d_i^2 + (h_i - \cos \theta_{ijk})^2} \Big) \Bigg]^{n_i -1} \times \nonumber\\ +&& \times \Bigg[ \omega_{ik} \Big( 1 + \frac{c_i^2}{d_i^2} - \frac{c_i^2}{d_i^2 + (h_i - \cos \theta_{ijk})^2} \Big) \partial_{x^i_n} f_C(r_{ik}) + \nonumber\\ +&& + f_C(r_{ik}) \omega_{ik} \frac{c_i^2}{(d_i^2 + (h_i - \cos \theta_{ijk})^2)^2} \times \nonumber\\ +&& \times 2 \Big( h_i - \cos \theta_{ijk} \Big) \sin \theta_{ijk} \partial_{x^i_n} \theta_{ijk} \Bigg] \Bigg) \end{eqnarray} -- 2.39.2