233 |
|
forces and torques go smoothly to zero at the cutoff distance. |
234 |
|
|
235 |
|
\begin{figure} |
236 |
< |
\includegraphics[width=3in]{SM} |
236 |
> |
\includegraphics[width=3in]{SM.eps} |
237 |
|
\caption{Reversed multipoles are projected onto the surface of the |
238 |
|
cutoff sphere. The forces, torques, and potential are then smoothly |
239 |
|
shifted to zero as the sites leave the cutoff region.} |
1459 |
|
$10^9$) are given in the supplemental information. |
1460 |
|
|
1461 |
|
\begin{figure} |
1462 |
< |
\includegraphics[width=\linewidth]{Dipoles_rCutNew.pdf} |
1462 |
> |
\includegraphics[width=\linewidth]{Dipoles_rCutNew.eps} |
1463 |
|
\caption{Convergence of the lattice energy constants as a function of |
1464 |
|
cutoff radius (normalized by the lattice constant, $a$) for the new |
1465 |
|
real-space methods. Three dipolar crystal structures were sampled, |
1471 |
|
\end{figure} |
1472 |
|
|
1473 |
|
\begin{figure} |
1474 |
< |
\includegraphics[width=\linewidth]{Dipoles_alphaNew.pdf} |
1474 |
> |
\includegraphics[width=\linewidth]{Dipoles_alphaNew.eps} |
1475 |
|
\caption{Convergence to the lattice energy constants as a function of |
1476 |
|
the reduced damping parameter ($\alpha^* = \alpha a$) for the |
1477 |
|
different real-space methods in the same three dipolar crystals in |
1530 |
|
Figs.~\ref{fig:Quadrupoles_rCut} and \ref{fig:Quadrupoles_alpha}. |
1531 |
|
|
1532 |
|
\begin{figure} |
1533 |
< |
\includegraphics[width=\linewidth]{Quadrupoles_rcutConvergence.pdf} |
1533 |
> |
\includegraphics[width=\linewidth]{Quadrupoles_rcutConvergence.eps} |
1534 |
|
\caption{Convergence of the lattice energy constants as a function of |
1535 |
|
cutoff radius (normalized by the lattice constant, $a$) for the new |
1536 |
|
real-space methods. Three quadrupolar crystal structures were |
1542 |
|
\end{figure} |
1543 |
|
|
1544 |
|
|
1545 |
< |
\begin{figure}[!htbp] |
1546 |
< |
\includegraphics[width=\linewidth]{Quadrupoles_newAlpha.pdf} |
1545 |
> |
\begin{figure} |
1546 |
> |
\includegraphics[width=\linewidth]{Quadrupoles_newAlpha.eps} |
1547 |
|
\caption{Convergence to the lattice energy constants as a function of |
1548 |
|
the reduced damping parameter ($\alpha^* = \alpha a$) for the |
1549 |
|
different real-space methods in the same three quadrupolar crystals |