| 530 |
|
new real-space methods, and obtain method-dependent correction |
| 531 |
|
factors. The expression for the correction factor also depends on |
| 532 |
|
whether the simulation involves point charges or point dipoles to |
| 533 |
< |
represent the molecular dipoles. These corrections factors are |
| 534 |
< |
listed in Table \ref{tab:A}. |
| 533 |
> |
represent the molecular dipoles. These corrections factors are listed |
| 534 |
> |
in Table \ref{tab:A}. We note that the GSF correction factor for |
| 535 |
> |
point dipoles has been independently derived by Stenqvist \textit{et |
| 536 |
> |
al.}\cite{Stenqvist:2015ph} |
| 537 |
|
\begin{table} |
| 538 |
|
\caption{Expressions for the dipolar correction factor ($A$) for the |
| 539 |
|
real-space electrostatic methods in terms of the damping parameter |
| 981 |
|
continuum dielectrics, the effective dielectric constant is a function |
| 982 |
|
of the interionic separation, |
| 983 |
|
\begin{equation} |
| 984 |
< |
\epsilon(r) = \frac{u_\mathrm{raw}(r) }{w(r)} |
| 984 |
> |
\epsilon(r) = \frac{u_\mathrm{raw}(r) - u_\mathrm{raw}(r_o) }{w(r) - w(r_o)} |
| 985 |
|
\end{equation} |
| 986 |
|
where $u_\mathrm{raw}(r)$ is the direct charge-charge interaction |
| 987 |
|
potential that is in use during the simulation. $\epsilon(r)$ may |
