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Casper Steinmann edited background.tex
over 9 years ago
Commit id: 31eb9d71823fd50f6c0be6ac3879766d5d9ea2dd
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\begin{equation} \label{eqn:coupling_exact}
J_{ij} = \int \int \mathrm{d}\mathbf{r} \mathrm{d}\mathbf{r}' \frac{\rho(\mathbf{r})_{A,i}^T \rho(\mathbf{r}')_{B,j}^T}{|\mathbf{r}-\mathbf{r}'|}.
\end{equation}
Rather than using the transition densities directly, it is possible to represent them using a set of atomic point charges, $\{q^T\}$, that have been fitted to reproduce the electrostatic potential of the transition densities,
$\rho(\mathbf{r})^T$. $\rho(\mathbf{r})^T$, i.e. \textbf{TrESP}. This is turns redefines the coupling (eq~\ref{eqn:coupling_exact})
\begin{equation}
J_{ij} \approx \sum_{a\in A} \sum_{b\in B} \frac{q_{a,i}^T q_{b,j}^T}{|\mathbf{R}_a - \mathbf{R}_b|}.
\end{equation}