X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fthesis%2Fd_tersoff.tex;h=c01a65eaf34d207e955e3b23b4f2275909113b85;hp=84929638f3fd7f8a656fd7d51656dd426ef90f6e;hb=6ff9691bfd15ba165c609de924ae7f12889776f4;hpb=dfeb4ccb085d878b5639dcaea7fcb7fcdc5248ad diff --git a/posic/thesis/d_tersoff.tex b/posic/thesis/d_tersoff.tex index 8492963..c01a65e 100644 --- a/posic/thesis/d_tersoff.tex +++ b/posic/thesis/d_tersoff.tex @@ -149,7 +149,7 @@ The pair contributions are, thus, easily obtained. The contribution of the bond order term is given by: \begin{eqnarray} \nabla_{{\bf r}_j}\cos\theta_{ijk} &=& - \nabla_{{\bf r}_j}\Big(\frac{{\bf r}_{ij}{\bf }r_{ik}}{r_{ij}r_{ik}}\Big) + \nabla_{{\bf r}_j}\Big(\frac{{\bf r}_{ij}{\bf r}_{ik}}{r_{ij}r_{ik}}\Big) \nonumber \\ &=& \frac{1}{r_{ij}r_{ik}}{\bf r}_{ik} - \frac{\cos\theta_{ijk}}{r_{ij}^2}{\bf r}_{ij} @@ -185,7 +185,7 @@ Concerning $b_{ij}$, in addition to the angular term, the derivative of the cut- \subsection{Code realization} -The implementation of the force evaluation shown in the following is applied to the potential designed by Erhard and Albe \cite{albe_sic_pot}. +The implementation of the force evaluation shown in the following is applied to the potential designed by Erhart and Albe \cite{albe_sic_pot}. There are slight differences compared to the original potential by Tersoff: \begin{itemize} \item Difference in sign of the attractive part. @@ -220,7 +220,7 @@ LOOP i \{ \item \item LOOP k \{ \begin{itemize} - \item set $ik$-depending values + \item set $ik$-dependent values \item calculate: $r_{ik}$, $r_{ik}^2$ \item IF $r_{ik} > S_{ik}$ THEN CONTINUE \item calculate: $\theta_{ijk}$, $\cos(\theta_{ijk})$,