99 |
|
The computational efficiency and the accuracy of the DSF method are |
100 |
|
surprisingly good, particularly for systems with uniform charge |
101 |
|
density. Additionally, dielectric constants obtained using DSF and |
102 |
< |
similar methods where the force vanishes at $R_\textrm{c}$ are |
102 |
> |
similar methods where the force vanishes at $r_{c}$ are |
103 |
|
essentially quantitative.\cite{Izvekov:2008wo} The DSF and other |
104 |
|
related methods have now been widely investigated,\cite{Hansen:2012uq} |
105 |
|
and DSF is now used routinely in a diverse set of chemical |
112 |
|
entire molecular subsystems as a single rigid body, is simplification |
113 |
|
of the electrostatic interactions between these bodies so that fewer |
114 |
|
site-site interactions are required to compute configurational |
115 |
< |
energies. The coarse-graining approaches of Ren \& |
116 |
< |
coworkers,\cite{Golubkov06} and Essex \& |
117 |
< |
coworkers,\cite{ISI:000276097500009,ISI:000298664400012} both utilize |
118 |
< |
point multipoles to model electrostatics for entire molecules or |
119 |
< |
functional groups. |
115 |
> |
energies. To do this, the interactions between coarse-grained sites |
116 |
> |
are typically taken to be point |
117 |
> |
multipoles.\cite{Golubkov06,ISI:000276097500009,ISI:000298664400012} |
118 |
|
|
119 |
< |
Ichiye and coworkers have recently introduced a number of very fast |
120 |
< |
water models based on a ``sticky'' multipole model which are |
121 |
< |
qualitatively better at reproducing the behavior of real water than |
122 |
< |
the more common point-charge models (SPC/E, |
123 |
< |
TIPnP).\cite{Chowdhuri:2006lr,Te:2010rt,Te:2010ys,Te:2010vn} The SSDQO |
124 |
< |
model requires the use of an approximate multipole expansion (AME) as |
125 |
< |
the exact multipole expansion is quite expensive (particularly when |
126 |
< |
handled via the Ewald sum).\cite{Ichiye:2006qy} |
129 |
< |
|
130 |
< |
Another particularly important use of point multipoles (and multipole |
131 |
< |
polarizability) is in the very high-quality AMOEBA water model and |
119 |
> |
Water, in particular, has been modeled recently with point multipoles |
120 |
> |
up to octupolar |
121 |
> |
order.\cite{Chowdhuri:2006lr,Te:2010rt,Te:2010ys,Te:2010vn} For |
122 |
> |
maximum efficiency, these models require the use of an approximate |
123 |
> |
multipole expansion as the exact multipole expansion can become quite |
124 |
> |
expensive (particularly when handled via the Ewald |
125 |
> |
sum).\cite{Ichiye:2006qy} Point multipoles and multipole |
126 |
> |
polarizability have also been utilized in the AMOEBA water model and |
127 |
|
related force fields.\cite{Ponder:2010fk,schnieders:124114,Ren:2011uq} |
128 |
|
|
129 |
|
Higher-order multipoles present a peculiar issue for molecular |
139 |
|
Taylor expansions that are carried out at the cutoff radius. We are |
140 |
|
calling these models {\bf Taylor-shifted} and {\bf Gradient-shifted} |
141 |
|
electrostatics. Because of differences in the initial assumptions, |
142 |
< |
the two methods yield related, but different expressions for energies, |
143 |
< |
forces, and torques. |
142 |
> |
the two methods yield related, but somewhat different expressions for |
143 |
> |
energies, forces, and torques. |
144 |
|
|
145 |
|
In this paper we outline the new methodology and give functional forms |
146 |
|
for the energies, forces, and torques up to quadrupole-quadrupole |
147 |
|
order. We also compare the new methods to analytic energy constants |
148 |
< |
for periodic arrays of point multipoles. In the following paper, we |
148 |
> |
for periodic arrays of point multipoles. In the following paper, we |
149 |
|
provide numerical comparisons to Ewald-based electrostatics in common |
150 |
|
simulation enviornments. |
151 |
|
|
152 |
|
\section{Methodology} |
153 |
+ |
An efficient real-space electrostatic method involves the use of a |
154 |
+ |
pair-wise functional form, |
155 |
+ |
\begin{equation} |
156 |
+ |
V = \sum_i \sum_{j>i} V_\mathrm{pair}(r_{ij}, \Omega_i, \Omega_j) + |
157 |
+ |
\sum_i V_i^\mathrm{correction} |
158 |
+ |
\end{equation} |
159 |
+ |
that is short-ranged and easily truncated at a cutoff radius, |
160 |
+ |
\begin{equation} |
161 |
+ |
V_\mathrm{pair}(r_{ij}, \Omega_i, \Omega_j) = \left\{ |
162 |
+ |
\begin{array}{ll} |
163 |
+ |
V_\mathrm{approx} (r_{ij}, \Omega_i, \Omega_j) & \quad r \le r_c \\ |
164 |
+ |
0 & \quad r > r_c , |
165 |
+ |
\end{array} |
166 |
+ |
\right. |
167 |
+ |
\end{equation} |
168 |
+ |
along with an easily computed correction term ($\sum_i |
169 |
+ |
V_i^\mathrm{correction}$) which has linear-scaling with the number of |
170 |
+ |
particles. Here $\Omega_i$ and $\Omega_j$ represent orientational |
171 |
+ |
coordinates of the two sites. The computational efficiency, energy |
172 |
+ |
conservation, and even some physical properties of a simulation can |
173 |
+ |
depend dramatically on how the $V_\mathrm{approx}$ function behaves at |
174 |
+ |
the cutoff radius. The goal of any approximation method should be to |
175 |
+ |
mimic the real behavior of the electrostatic interactions as closely |
176 |
+ |
as possible without sacrificing the near-linear scaling of a cutoff |
177 |
+ |
method. |
178 |
|
|
179 |
|
\subsection{Self-neutralization, damping, and force-shifting} |
180 |
|
The DSF and Wolf methods operate by neutralizing the total charge |
181 |
|
contained within the cutoff sphere surrounding each particle. This is |
182 |
|
accomplished by shifting the potential functions to generate image |
183 |
|
charges on the surface of the cutoff sphere for each pair interaction |
184 |
< |
computed within $R_\textrm{c}$. Damping using a complementary error |
184 |
> |
computed within $r_c$. Damping using a complementary error |
185 |
|
function is applied to the potential to accelerate convergence. The |
186 |
|
potential for the DSF method, where $\alpha$ is the adjustable damping |
187 |
|
parameter, is given by |
188 |
|
\begin{equation*} |
189 |
< |
V_\mathrm{DSF}(r) = C_a C_b \Biggr{[} |
189 |
> |
V_\mathrm{DSF}(r) = C_i C_j \Biggr{[} |
190 |
|
\frac{\mathrm{erfc}\left(\alpha r_{ij}\right)}{r_{ij}} |
191 |
< |
- \frac{\mathrm{erfc}\left(\alpha R_\mathrm{c}\right)}{R_\mathrm{c}} + \left(\frac{\mathrm{erfc}\left(\alpha R_\mathrm{c}\right)}{R_\mathrm{c}^2} |
191 |
> |
- \frac{\mathrm{erfc}\left(\alpha r_c\right)}{r_c} + \left(\frac{\mathrm{erfc}\left(\alpha r_c\right)}{r_c^2} |
192 |
|
+ \frac{2\alpha}{\pi^{1/2}} |
193 |
< |
\frac{\exp\left(-\alpha^2R_\mathrm{c}^2\right)}{R_\mathrm{c}} |
194 |
< |
\right)\left(r_{ij}-R_\mathrm{c}\right)\ \Biggr{]} |
193 |
> |
\frac{\exp\left(-\alpha^2r_c^2\right)}{r_c} |
194 |
> |
\right)\left(r_{ij}-r_c\right)\ \Biggr{]} |
195 |
|
\label{eq:DSFPot} |
196 |
|
\end{equation*} |
197 |
|
Note that in this potential and in all electrostatic quantities that |
198 |
< |
follow, the standard $4 \pi \epsilon_{0}$ has been omitted for |
198 |
> |
follow, the standard $1/4 \pi \epsilon_{0}$ has been omitted for |
199 |
|
clarity. |
200 |
|
|
201 |
|
To insure net charge neutrality within each cutoff sphere, an |
207 |
|
over the surface of the cutoff sphere. A portion of the self term is |
208 |
|
identical to the self term in the Ewald summation, and comes from the |
209 |
|
utilization of the complimentary error function for electrostatic |
210 |
< |
damping.\cite{deLeeuw80,Wolf99} |
211 |
< |
|
212 |
< |
There have been recent efforts to extend the Wolf self-neutralization |
193 |
< |
method to zero out the dipole and higher order multipoles contained |
194 |
< |
within the cutoff |
210 |
> |
damping.\cite{deLeeuw80,Wolf99} There have also been recent efforts to |
211 |
> |
extend the Wolf self-neutralization method to zero out the dipole and |
212 |
> |
higher order multipoles contained within the cutoff |
213 |
|
sphere.\cite{Fukuda:2011jk,Fukuda:2012yu,Fukuda:2013qv} |
214 |
|
|
215 |
|
In this work, we extend the idea of self-neutralization for the point |
230 |
|
\label{fig:shiftedMultipoles} |
231 |
|
\end{figure} |
232 |
|
|
233 |
< |
As in the point-charge approach, there is a contribution from |
234 |
< |
self-neutralization of site $i$. The self term for multipoles is |
233 |
> |
As in the point-charge approach, there is an additional contribution |
234 |
> |
from self-neutralization of site $i$. The self term for multipoles is |
235 |
|
described in section \ref{sec:selfTerm}. |
236 |
|
|
237 |
|
\subsection{The multipole expansion} |
304 |
|
\end{equation} |
305 |
|
This form has the benefit of separating out the energies of |
306 |
|
interaction into contributions from the charge, dipole, and quadrupole |
307 |
< |
of $\bf a$ interacting with the same multipoles $\bf b$. |
307 |
> |
of $\bf a$ interacting with the same multipoles on $\bf b$. |
308 |
|
|
309 |
|
\subsection{Damped Coulomb interactions} |
310 |
|
In the standard multipole expansion, one typically uses the bare |
319 |
|
\int_{\alpha r}^{\infty} \text{e}^{-s^2} ds . |
320 |
|
\end{equation} |
321 |
|
We develop equations below using the function $f(r)$ to represent |
322 |
< |
either $1/r$ or $B_0(r)$, and all of the techniques can be applied |
323 |
< |
either to bare or damped Coulomb kernels as long as derivatives of |
324 |
< |
these functions are known. Smith's convenient functions $B_l(r)$ are |
325 |
< |
summarized in Appendix A. |
322 |
> |
either $1/r$ or $B_0(r)$, and all of the techniques can be applied to |
323 |
> |
bare or damped Coulomb kernels (or any other function) as long as |
324 |
> |
derivatives of these functions are known. Smith's convenient |
325 |
> |
functions $B_l(r)$ are summarized in Appendix A. |
326 |
|
|
327 |
|
The main goal of this work is to smoothly cut off the interaction |
328 |
|
energy as well as forces and torques as $r\rightarrow r_c$. To |
329 |
|
describe how this goal may be met, we use two examples, charge-charge |
330 |
< |
and charge-dipole, using the bare Coulomb kernel $f(r)=1/r$ to explain |
331 |
< |
the idea. |
330 |
> |
and charge-dipole, using the bare Coulomb kernel, $f(r)=1/r$, to |
331 |
> |
explain the idea. |
332 |
|
|
333 |
|
\subsection{Shifted-force methods} |
334 |
|
In the shifted-force approximation, the interaction energy for two |
364 |
|
derivatives required for each force term to vanish at the cutoff. For |
365 |
|
example, the quadrupole-quadrupole interaction energy requires four |
366 |
|
derivatives of the kernel, and the force requires one additional |
367 |
< |
derivative. We therefore require shifted energy expressions that |
368 |
< |
include enough terms so that all energies, forces, and torques are |
369 |
< |
zero as $r \rightarrow r_c$. In each case, we will subtract off a |
370 |
< |
function $f_n^{\text{shift}}(r)$ from the kernel $f(r)=1/r$. The |
371 |
< |
subscript $n$ indicates the number of derivatives to be taken when |
372 |
< |
deriving a given multipole energy. We choose a function with |
373 |
< |
guaranteed smooth derivatives --- a truncated Taylor series of the |
374 |
< |
function $f(r)$, e.g., |
367 |
> |
derivative. For quadrupole-quadrupole interactions, we therefore |
368 |
> |
require shifted energy expressions that include up to $(r-r_c)^5$ so |
369 |
> |
that all energies, forces, and torques are zero as $r \rightarrow |
370 |
> |
r_c$. In each case, we subtract off a function $f_n^{\text{shift}}(r)$ |
371 |
> |
from the kernel $f(r)=1/r$. The subscript $n$ indicates the number of |
372 |
> |
derivatives to be taken when deriving a given multipole energy. We |
373 |
> |
choose a function with guaranteed smooth derivatives -- a truncated |
374 |
> |
Taylor series of the function $f(r)$, e.g., |
375 |
|
% |
376 |
|
\begin{equation} |
377 |
|
f_n^{\text{shift}}(r)=\sum_{m=0}^{n+1} \frac {(r-r_c)^m}{m!} f^{(m)}(r_c) . |
439 |
|
successive derivatives of the shifted electrostatic kernel, $f_n(r)$ |
440 |
|
of the same index $n$. The algebra required to evaluate energies, |
441 |
|
forces and torques is somewhat tedious, so only the final forms are |
442 |
< |
presented in tables XX and YY. |
442 |
> |
presented in tables \ref{tab:tableenergy} and \ref{tab:tableFORCE}. |
443 |
|
|
444 |
|
\subsection{Gradient-shifted force (GSF) electrostatics} |
445 |
|
The second, and conceptually simpler approach to force-shifting |
452 |
|
\label{generic2} |
453 |
|
\end{equation} |
454 |
|
Here the gradient for force shifting is evaluated for an image |
455 |
< |
multipole on the surface of the cutoff sphere (see fig |
455 |
> |
multipole projected onto the surface of the cutoff sphere (see fig |
456 |
|
\ref{fig:shiftedMultipoles}). No higher order terms $(r-r_c)^n$ |
457 |
|
appear. The primary difference between the TSF and GSF methods is the |
458 |
|
stage at which the Taylor Series is applied; in the Taylor-shifted |
465 |
|
\label{generic3} |
466 |
|
\end{equation} |
467 |
|
|
468 |
< |
Functional forms for both methods (TSF and GSF) can be summarized |
468 |
> |
Functional forms for both methods (TSF and GSF) can both be summarized |
469 |
|
using the form of Eq.~(\ref{generic3}). The basic forms for the |
470 |
|
energy, force, and torque expressions are tabulated for both shifting |
471 |
< |
approaches below - for each separate orientational contribution, only |
471 |
> |
approaches below -- for each separate orientational contribution, only |
472 |
|
the radial factors differ between the two methods. |
473 |
|
|
474 |
|
\subsection{\label{sec:level2}Body and space axes} |
1376 |
|
who computed the energies of ordered dipole arrays of zero |
1377 |
|
magnetization and obtained a number of these constants.\cite{Sauer} |
1378 |
|
This theory was developed more completely by Luttinger and |
1379 |
< |
Tisza\cite{LT,LT2} who tabulated energy constants for the Sauer arrays and |
1380 |
< |
other periodic structures. We have repeated the Luttinger \& Tisza |
1381 |
< |
series summations to much higher order and obtained the following |
1382 |
< |
energy constants (converged to one part in $10^9$): |
1383 |
< |
\begin{table*} |
1379 |
> |
Tisza\cite{LT,LT2} who tabulated energy constants for the Sauer arrays |
1380 |
> |
and other periodic structures. We have repeated the Luttinger \& |
1381 |
> |
Tisza series summations to much higher order and obtained the energy |
1382 |
> |
constants (converged to one part in $10^9$) in table \ref{tab:LT}. |
1383 |
> |
|
1384 |
> |
\begin{table*}[h] |
1385 |
|
\centering{ |
1386 |
|
\caption{Luttinger \& Tisza arrays and their associated |
1387 |
|
energy constants. Type "A" arrays have nearest neighbor strings of |
1399 |
|
A & BCC & 111 & -1.770078733 \\ |
1400 |
|
A & FCC & 001 & 2.166932835 \\ |
1401 |
|
A & FCC & 011 & -1.083466417 \\ |
1402 |
< |
|
1403 |
< |
* & BCC & minimum & -1.985920929 \\ |
1404 |
< |
|
1405 |
< |
B & SC & 001 & -2.676788684 \\ |
1406 |
< |
B & BCC & 001 & -1.338394342 \\ |
1407 |
< |
B & BCC & 111 & -1.770078733 \\ |
1389 |
< |
B & FCC & 001 & -1.083466417 \\ |
1390 |
< |
B & FCC & 011 & -1.807573634 |
1402 |
> |
B & SC & 001 & -2.676788684 \\ |
1403 |
> |
B & BCC & 001 & -1.338394342 \\ |
1404 |
> |
B & BCC & 111 & -1.770078733 \\ |
1405 |
> |
B & FCC & 001 & -1.083466417 \\ |
1406 |
> |
B & FCC & 011 & -1.807573634 \\ |
1407 |
> |
-- & BCC & minimum & -1.985920929 \\ |
1408 |
|
\end{tabular} |
1409 |
|
\end{ruledtabular} |
1410 |
|
\end{table*} |
1411 |
|
|
1412 |
|
In addition to the A and B arrays, there is an additional minimum |
1413 |
|
energy structure for the BCC lattice that was found by Luttinger \& |
1414 |
< |
Tisza. The total electrostatic energy for an array is given by: |
1414 |
> |
Tisza. The total electrostatic energy for any of the arrays is given |
1415 |
> |
by: |
1416 |
|
\begin{equation} |
1417 |
|
E = C N^2 \mu^2 |
1418 |
|
\end{equation} |
1419 |
< |
where $C$ is the energy constant given above, $N$ is the number of |
1420 |
< |
dipoles per unit volume, and $\mu$ is the strength of the dipole. |
1419 |
> |
where $C$ is the energy constant given in table \ref{tab:LT}, $N$ is |
1420 |
> |
the number of dipoles per unit volume, and $\mu$ is the strength of |
1421 |
> |
the dipole. |
1422 |
|
|
1423 |
< |
{\it Quadrupolar} analogues to the Madelung constants were first worked out by Nagai and Nakamura who |
1424 |
< |
computed the energies of selected quadrupole arrays based on |
1425 |
< |
extensions to the Luttinger and Tisza |
1426 |
< |
approach.\cite{Nagai01081960,Nagai01091963} We have compared the |
1423 |
> |
To test the new electrostatic methods, we have constructed very large |
1424 |
> |
($N = 8,000, 16,000, 32,000$) arrays of dipoles in the orientations |
1425 |
> |
described in \ref{tab:LT}. For the purposes of this paper, the primary |
1426 |
> |
quantity of interest is the analytic energy constant for the perfect |
1427 |
> |
arrays. Convergence to these constants are shown as a function of both |
1428 |
> |
the cutoff radius, $r_c$, and the damping parameter, $\alpha$ in Fig. |
1429 |
> |
XXX. We have simultaneously tested a hard cutoff (where the kernel is |
1430 |
> |
simply truncated at the cutoff radius), as well as a shifted potential |
1431 |
> |
(SP) form which includes a potential-shifting and self-interaction |
1432 |
> |
term, but does not shift the forces and torques smoothly at the cutoff |
1433 |
> |
radius. |
1434 |
> |
|
1435 |
> |
{\it Quadrupolar} analogues to the Madelung constants were first |
1436 |
> |
worked out by Nagai and Nakamura who computed the energies of selected |
1437 |
> |
quadrupole arrays based on extensions to the Luttinger and Tisza |
1438 |
> |
approach.\cite{Nagai01081960,Nagai01091963} We have compared the |
1439 |
|
energy constants for the lowest energy configurations for linear |
1440 |
|
quadrupoles shown in table \ref{tab:NNQ} |
1441 |
|
|
1660 |
|
under the column ``Bare Coulomb.'' Equations \ref{eq:b9} to |
1661 |
|
\ref{eq:b13} are still correct for GSF electrostatics if the subscript |
1662 |
|
$n$ is eliminated. |
1632 |
– |
|
1633 |
– |
% \section{Extra Material} |
1634 |
– |
% % |
1635 |
– |
% % |
1636 |
– |
% %Energy in body coordinate form --------------------------------------------------------------- |
1637 |
– |
% % |
1638 |
– |
% Here are the interaction energies written in terms of the body coordinates: |
1639 |
– |
|
1640 |
– |
% % |
1641 |
– |
% % u ca cb |
1642 |
– |
% % |
1643 |
– |
% \begin{equation} |
1644 |
– |
% U_{C_{\bf a}C_{\bf b}}(r)= |
1645 |
– |
% \frac{C_{\bf a} C_{\bf b}}{4\pi \epsilon_0} v_{01}(r) |
1646 |
– |
% \end{equation} |
1647 |
– |
% % |
1648 |
– |
% % u ca db |
1649 |
– |
% % |
1650 |
– |
% \begin{equation} |
1651 |
– |
% U_{C_{\bf a}D_{\bf b}}(r)= |
1652 |
– |
% \frac{C_{\bf a}}{4\pi \epsilon_0} |
1653 |
– |
% \sum_n (\hat{r} \cdot \hat{b}_n) D_{\mathbf{b}n} \, v_{11}(r) |
1654 |
– |
% \end{equation} |
1655 |
– |
% % |
1656 |
– |
% % u ca qb |
1657 |
– |
% % |
1658 |
– |
% \begin{equation} |
1659 |
– |
% U_{C_{\bf a}Q_{\bf b}}(r)= |
1660 |
– |
% \frac{C_{\bf a }\text{Tr}Q_{\bf b}}{4\pi \epsilon_0} |
1661 |
– |
% v_{21}(r) \nonumber \\ |
1662 |
– |
% +\frac{C_{\bf a}}{4\pi \epsilon_0} |
1663 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{b}_m) Q_{{\mathbf b}mn} (\hat{b}_n \cdot \hat{r}) |
1664 |
– |
% v_{22}(r) |
1665 |
– |
% \end{equation} |
1666 |
– |
% % |
1667 |
– |
% % u da cb |
1668 |
– |
% % |
1669 |
– |
% \begin{equation} |
1670 |
– |
% U_{D_{\bf a}C_{\bf b}}(r)= |
1671 |
– |
% -\frac{C_{\bf b}}{4\pi \epsilon_0} |
1672 |
– |
% \sum_n (\hat{r} \cdot \hat{a}_n) D_{\mathbf{a}n} \, v_{11}(r) |
1673 |
– |
% \end{equation} |
1674 |
– |
% % |
1675 |
– |
% % u da db |
1676 |
– |
% % |
1677 |
– |
% \begin{equation} |
1678 |
– |
% \begin{split} |
1679 |
– |
% % 1 |
1680 |
– |
% U_{D_{\bf a}D_{\bf b}}(r)&= |
1681 |
– |
% -\frac{1}{4\pi \epsilon_0} \sum_{mn} D_{\mathbf {a}m} |
1682 |
– |
% (\hat{a}_m \cdot \hat{b}_n) |
1683 |
– |
% D_{\mathbf{b}n} v_{21}(r) \\ |
1684 |
– |
% % 2 |
1685 |
– |
% &-\frac{1}{4\pi \epsilon_0} |
1686 |
– |
% \sum_m (\hat{r} \cdot \hat{a}_m) D_{\mathbf {a}m} |
1687 |
– |
% \sum_n (\hat{r} \cdot \hat{b}_n) D_{\mathbf {b}n} |
1688 |
– |
% v_{22}(r) |
1689 |
– |
% \end{split} |
1690 |
– |
% \end{equation} |
1691 |
– |
% % |
1692 |
– |
% % u da qb |
1693 |
– |
% % |
1694 |
– |
% \begin{equation} |
1695 |
– |
% \begin{split} |
1696 |
– |
% % 1 |
1697 |
– |
% U_{D_{\bf a}Q_{\bf b}}(r)&= |
1698 |
– |
% -\frac{1}{4\pi \epsilon_0} \left( |
1699 |
– |
% \text{Tr}Q_{\mathbf{b}} |
1700 |
– |
% \sum_n (\hat{r} \cdot \hat{a}_n) D_{\mathbf{a}n} |
1701 |
– |
% +2\sum_{lmn}D_{\mathbf{a}l} |
1702 |
– |
% (\hat{a}_l \cdot \hat{b}_m) |
1703 |
– |
% Q_{\mathbf{b}mn} (\hat{b}_n \cdot \hat{r}) |
1704 |
– |
% \right) v_{31}(r) \\ |
1705 |
– |
% % 2 |
1706 |
– |
% &-\frac{1}{4\pi \epsilon_0} |
1707 |
– |
% \sum_l (\hat{r} \cdot \hat{a}_l) D_{\mathbf{a}l} |
1708 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{b}_m) |
1709 |
– |
% Q_{{\mathbf b}mn} |
1710 |
– |
% (\hat{b}_n \cdot \hat{r}) v_{32}(r) |
1711 |
– |
% \end{split} |
1712 |
– |
% \end{equation} |
1713 |
– |
% % |
1714 |
– |
% % u qa cb |
1715 |
– |
% % |
1716 |
– |
% \begin{equation} |
1717 |
– |
% U_{Q_{\bf a}C_{\bf b}}(r)= |
1718 |
– |
% \frac{C_{\bf b }\text{Tr}Q_{\bf a}}{4\pi \epsilon_0} v_{21}(r) |
1719 |
– |
% +\frac{C_{\bf b}}{4\pi \epsilon_0} |
1720 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{a}_m) Q_{{\mathbf a}mn} (\hat{a}_n \cdot \hat{r}) v_{22}(r) |
1721 |
– |
% \end{equation} |
1722 |
– |
% % |
1723 |
– |
% % u qa db |
1724 |
– |
% % |
1725 |
– |
% \begin{equation} |
1726 |
– |
% \begin{split} |
1727 |
– |
% %1 |
1728 |
– |
% U_{Q_{\bf a}D_{\bf b}}(r)&= |
1729 |
– |
% \frac{1}{4\pi \epsilon_0} \left( |
1730 |
– |
% \text{Tr}Q_{\mathbf{a}} |
1731 |
– |
% \sum_n (\hat{r} \cdot \hat{b}_n) D_{\mathbf{b}n} |
1732 |
– |
% +2\sum_{lmn}D_{\mathbf{b}l} |
1733 |
– |
% (\hat{b}_l \cdot \hat{a}_m) |
1734 |
– |
% Q_{\mathbf{a}mn} (\hat{a}_n \cdot \hat{r}) |
1735 |
– |
% \right) v_{31}(r) \\ |
1736 |
– |
% % 2 |
1737 |
– |
% &+\frac{1}{4\pi \epsilon_0} |
1738 |
– |
% \sum_l (\hat{r} \cdot \hat{b}_l) D_{\mathbf{b}l} |
1739 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{a}_m) |
1740 |
– |
% Q_{{\mathbf a}mn} |
1741 |
– |
% (\hat{a}_n \cdot \hat{r}) v_{32}(r) |
1742 |
– |
% \end{split} |
1743 |
– |
% \end{equation} |
1744 |
– |
% % |
1745 |
– |
% % u qa qb |
1746 |
– |
% % |
1747 |
– |
% \begin{equation} |
1748 |
– |
% \begin{split} |
1749 |
– |
% %1 |
1750 |
– |
% U_{Q_{\bf a}Q_{\bf b}}(r)&= |
1751 |
– |
% \frac{1}{4\pi \epsilon_0} \Bigl[ |
1752 |
– |
% \text{Tr}Q_{\mathbf{a}} \text{Tr}Q_{\mathbf{b}} |
1753 |
– |
% +2\sum_{lmnp} (\hat{a}_l \cdot \hat{b}_p) |
1754 |
– |
% Q_{\mathbf{a}lm} Q_{\mathbf{b}np} |
1755 |
– |
% (\hat{a}_m \cdot \hat{b}_n) \Bigr] |
1756 |
– |
% v_{41}(r) \\ |
1757 |
– |
% % 2 |
1758 |
– |
% &+ \frac{1}{4\pi \epsilon_0} |
1759 |
– |
% \Bigl[ \text{Tr}Q_{\mathbf{a}} |
1760 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{b}_l ) |
1761 |
– |
% Q_{{\mathbf b}lm} |
1762 |
– |
% (\hat{b}_m \cdot \hat{r}) |
1763 |
– |
% +\text{Tr}Q_{\mathbf{b}} |
1764 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{a}_l ) |
1765 |
– |
% Q_{{\mathbf a}lm} |
1766 |
– |
% (\hat{a}_m \cdot \hat{r}) \\ |
1767 |
– |
% % 3 |
1768 |
– |
% &+4 \sum_{lmnp} |
1769 |
– |
% (\hat{r} \cdot \hat{a}_l ) |
1770 |
– |
% Q_{{\mathbf a}lm} |
1771 |
– |
% (\hat{a}_m \cdot \hat{b}_n) |
1772 |
– |
% Q_{{\mathbf b}np} |
1773 |
– |
% (\hat{b}_p \cdot \hat{r}) |
1774 |
– |
% \Bigr] v_{42}(r) \\ |
1775 |
– |
% % 4 |
1776 |
– |
% &+ \frac{1}{4\pi \epsilon_0} |
1777 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{a}_l) |
1778 |
– |
% Q_{{\mathbf a}lm} |
1779 |
– |
% (\hat{a}_m \cdot \hat{r}) |
1780 |
– |
% \sum_{np} (\hat{r} \cdot \hat{b}_n) |
1781 |
– |
% Q_{{\mathbf b}np} |
1782 |
– |
% (\hat{b}_p \cdot \hat{r}) v_{43}(r). |
1783 |
– |
% \end{split} |
1784 |
– |
% \end{equation} |
1785 |
– |
% % |
1663 |
|
|
1787 |
– |
|
1788 |
– |
% % BODY coordinates force equations -------------------------------------------- |
1789 |
– |
% % |
1790 |
– |
% % |
1791 |
– |
% Here are the force equations written in terms of body coordinates. |
1792 |
– |
% % |
1793 |
– |
% % f ca cb |
1794 |
– |
% % |
1795 |
– |
% \begin{equation} |
1796 |
– |
% \mathbf{F}_{{\bf a}C_{\bf a}C_{\bf b}} = |
1797 |
– |
% \frac{C_{\bf a} C_{\bf b}}{4\pi \epsilon_0} w_a(r) \hat{r} |
1798 |
– |
% \end{equation} |
1799 |
– |
% % |
1800 |
– |
% % f ca db |
1801 |
– |
% % |
1802 |
– |
% \begin{equation} |
1803 |
– |
% \mathbf{F}_{{\bf a}C_{\bf a}D_{\bf b}} = |
1804 |
– |
% \frac{C_{\bf a}}{4\pi \epsilon_0} |
1805 |
– |
% \sum_n (\hat{r} \cdot \hat{b}_n) D_{\mathbf{b}n} w_b(r) \hat{r} |
1806 |
– |
% +\frac{C_{\bf a}}{4\pi \epsilon_0} |
1807 |
– |
% \sum_n D_{\mathbf{b}n} \hat{b}_n w_c(r) |
1808 |
– |
% \end{equation} |
1809 |
– |
% % |
1810 |
– |
% % f ca qb |
1811 |
– |
% % |
1812 |
– |
% \begin{equation} |
1813 |
– |
% \begin{split} |
1814 |
– |
% % 1 |
1815 |
– |
% \mathbf{F}_{{\bf a}C_{\bf a}Q_{\bf b}} = |
1816 |
– |
% \frac{1}{4\pi \epsilon_0} |
1817 |
– |
% C_{\bf a }\text{Tr}Q_{\bf b} w_d(r) \hat{r} |
1818 |
– |
% + 2C_{\bf a } \sum_l \hat{b}_l Q_{{\mathbf b}ln} (\hat{b}_n \cdot \hat{r}) w_e(r) \\ |
1819 |
– |
% % 2 |
1820 |
– |
% +\frac{C_{\bf a}}{4\pi \epsilon_0} |
1821 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{b}_m) Q_{{\mathbf b}mn} (\hat{b}_n \cdot \hat{r}) w_f(r) \hat{r} |
1822 |
– |
% \end{split} |
1823 |
– |
% \end{equation} |
1824 |
– |
% % |
1825 |
– |
% % f da cb |
1826 |
– |
% % |
1827 |
– |
% \begin{equation} |
1828 |
– |
% \mathbf{F}_{{\bf a}D_{\bf a}C_{\bf b}} = |
1829 |
– |
% -\frac{C_{\bf{b}}}{4\pi \epsilon_0} |
1830 |
– |
% \sum_n (\hat{r} \cdot \hat{a}_n) D_{\mathbf{a}n} w_b(r) \hat{r} |
1831 |
– |
% -\frac{C_{\bf{b}}}{4\pi \epsilon_0} |
1832 |
– |
% \sum_n D_{\mathbf{a}n} \hat{a}_n w_c(r) |
1833 |
– |
% \end{equation} |
1834 |
– |
% % |
1835 |
– |
% % f da db |
1836 |
– |
% % |
1837 |
– |
% \begin{equation} |
1838 |
– |
% \begin{split} |
1839 |
– |
% % 1 |
1840 |
– |
% \mathbf{F}_{{\bf a}D_{\bf a}D_{\bf b}} &= |
1841 |
– |
% -\frac{1}{4\pi \epsilon_0} |
1842 |
– |
% \sum_{mn} D_{\mathbf {a}m} |
1843 |
– |
% (\hat{a}_m \cdot \hat{b}_n) |
1844 |
– |
% D_{\mathbf{b}n} w_d(r) \hat{r} |
1845 |
– |
% -\frac{1}{4\pi \epsilon_0} |
1846 |
– |
% \sum_m (\hat{r} \cdot \hat{a}_m) D_{\mathbf {a}m} |
1847 |
– |
% \sum_n (\hat{r} \cdot \hat{b}_n) D_{\mathbf {b}n} w_f(r) \hat{r} \\ |
1848 |
– |
% % 2 |
1849 |
– |
% & \quad + \frac{1}{4\pi \epsilon_0} |
1850 |
– |
% \Bigl[ \sum_m D_{\mathbf {a}m} |
1851 |
– |
% \hat{a}_m \sum_n D_{\mathbf{b}n} |
1852 |
– |
% (\hat{b}_n \cdot \hat{r}) |
1853 |
– |
% + \sum_m D_{\mathbf {b}m} |
1854 |
– |
% \hat{b}_m \sum_n D_{\mathbf{a}n} |
1855 |
– |
% (\hat{a}_n \cdot \hat{r}) \Bigr] w_e(r) \\ |
1856 |
– |
% \end{split} |
1857 |
– |
% \end{equation} |
1858 |
– |
% % |
1859 |
– |
% % f da qb |
1860 |
– |
% % |
1861 |
– |
% \begin{equation} |
1862 |
– |
% \begin{split} |
1863 |
– |
% % 1 |
1864 |
– |
% &\mathbf{F}_{{\bf a}D_{\bf a}Q_{\bf b}} = |
1865 |
– |
% - \frac{1}{4\pi \epsilon_0} \Bigl[ |
1866 |
– |
% \text{Tr}Q_{\mathbf{b}} |
1867 |
– |
% \sum_l D_{\mathbf{a}l} \hat{a}_l |
1868 |
– |
% +2\sum_{lmn} D_{\mathbf{a}l} |
1869 |
– |
% (\hat{a}_l \cdot \hat{b}_m) |
1870 |
– |
% Q_{\mathbf{b}mn} \hat{b}_n \Bigr] w_g(r) \\ |
1871 |
– |
% % 3 |
1872 |
– |
% & - \frac{1}{4\pi \epsilon_0} \Bigl[ |
1873 |
– |
% \text{Tr}Q_{\mathbf{b}} |
1874 |
– |
% \sum_n (\hat{r} \cdot \hat{a}_n) D_{\mathbf{a}n} |
1875 |
– |
% +2\sum_{lmn}D_{\mathbf{a}l} |
1876 |
– |
% (\hat{a}_l \cdot \hat{b}_m) |
1877 |
– |
% Q_{\mathbf{b}mn} (\hat{b}_n \cdot \hat{r}) \Bigr] w_h(r) \hat{r} \\ |
1878 |
– |
% % 4 |
1879 |
– |
% &+ \frac{1}{4\pi \epsilon_0} |
1880 |
– |
% \Bigl[\sum_l D_{\mathbf{a}l} \hat{a}_l |
1881 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{b}_m) |
1882 |
– |
% Q_{{\mathbf b}mn} |
1883 |
– |
% (\hat{b}_n \cdot \hat{r}) +2 \sum_l (\hat{r} \cdot \hat{a}_l) |
1884 |
– |
% D_{\mathbf{a}l} |
1885 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{b}_m) |
1886 |
– |
% Q_{{\mathbf b}mn} \hat{b}_n \Bigr] w_i(r)\\ |
1887 |
– |
% % 6 |
1888 |
– |
% & -\frac{1}{4\pi \epsilon_0} |
1889 |
– |
% \sum_l (\hat{r} \cdot \hat{a}_l) D_{\mathbf{a}l} |
1890 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{b}_m) |
1891 |
– |
% Q_{{\mathbf b}mn} |
1892 |
– |
% (\hat{b}_n \cdot \hat{r}) w_j(r) \hat{r} |
1893 |
– |
% \end{split} |
1894 |
– |
% \end{equation} |
1895 |
– |
% % |
1896 |
– |
% % force qa cb |
1897 |
– |
% % |
1898 |
– |
% \begin{equation} |
1899 |
– |
% \begin{split} |
1900 |
– |
% % 1 |
1901 |
– |
% \mathbf{F}_{{\bf a}Q_{\bf a}C_{\bf b}} &= |
1902 |
– |
% \frac{1}{4\pi \epsilon_0} |
1903 |
– |
% C_{\bf b }\text{Tr}Q_{\bf a} \hat{r} w_d(r) |
1904 |
– |
% + \frac{2C_{\bf b }}{4\pi \epsilon_0} \sum_l \hat{a}_l Q_{{\mathbf a}ln} (\hat{a}_n \cdot \hat{r}) w_e(r) \\ |
1905 |
– |
% % 2 |
1906 |
– |
% & +\frac{C_{\bf b}}{4\pi \epsilon_0} |
1907 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{a}_m) Q_{{\mathbf a}mn} (\hat{a}_n \cdot \hat{r}) w_f(r) \hat{r} |
1908 |
– |
% \end{split} |
1909 |
– |
% \end{equation} |
1910 |
– |
% % |
1911 |
– |
% % f qa db |
1912 |
– |
% % |
1913 |
– |
% \begin{equation} |
1914 |
– |
% \begin{split} |
1915 |
– |
% % 1 |
1916 |
– |
% &\mathbf{F}_{{\bf a}Q_{\bf a}D_{\bf b}} = |
1917 |
– |
% \frac{1}{4\pi \epsilon_0} \Bigl[ |
1918 |
– |
% \text{Tr}Q_{\mathbf{a}} |
1919 |
– |
% \sum_l D_{\mathbf{b}l} \hat{b}_l |
1920 |
– |
% +2\sum_{lmn} D_{\mathbf{b}l} |
1921 |
– |
% (\hat{b}_l \cdot \hat{a}_m) |
1922 |
– |
% Q_{\mathbf{a}mn} \hat{a}_n \Bigr] |
1923 |
– |
% w_g(r)\\ |
1924 |
– |
% % 3 |
1925 |
– |
% & + \frac{1}{4\pi \epsilon_0} \Bigl[ |
1926 |
– |
% \text{Tr}Q_{\mathbf{a}} |
1927 |
– |
% \sum_n (\hat{r} \cdot \hat{b}_n) D_{\mathbf{b}n} |
1928 |
– |
% +2\sum_{lmn}D_{\mathbf{b}l} |
1929 |
– |
% (\hat{b}_l \cdot \hat{a}_m) |
1930 |
– |
% Q_{\mathbf{a}mn} (\hat{a}_n \cdot \hat{r}) \Bigr] w_h(r) \hat{r} \\ |
1931 |
– |
% % 4 |
1932 |
– |
% & + \frac{1}{4\pi \epsilon_0} \Bigl[ \sum_l D_{\mathbf{b}l} \hat{b}_l |
1933 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{a}_m) |
1934 |
– |
% Q_{{\mathbf a}mn} |
1935 |
– |
% (\hat{a}_n \cdot \hat{r}) +2 \sum_l (\hat{r} \cdot \hat{b}_l) |
1936 |
– |
% D_{\mathbf{b}l} |
1937 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{a}_m) |
1938 |
– |
% Q_{{\mathbf a}mn} \hat{a}_n \Bigr] w_i(r) \\ |
1939 |
– |
% % 6 |
1940 |
– |
% & +\frac{1}{4\pi \epsilon_0} |
1941 |
– |
% \sum_l (\hat{r} \cdot \hat{b}_l) D_{\mathbf{b}l} |
1942 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{a}_m) |
1943 |
– |
% Q_{{\mathbf a}mn} |
1944 |
– |
% (\hat{a}_n \cdot \hat{r}) w_j(r) \hat{r} |
1945 |
– |
% \end{split} |
1946 |
– |
% \end{equation} |
1947 |
– |
% % |
1948 |
– |
% % f qa qb |
1949 |
– |
% % |
1950 |
– |
% \begin{equation} |
1951 |
– |
% \begin{split} |
1952 |
– |
% &\mathbf{F}_{{\bf a}Q_{\bf a}Q_{\bf b}} = |
1953 |
– |
% \frac{1}{4\pi \epsilon_0} \Bigl[ |
1954 |
– |
% \text{Tr}Q_{\mathbf{a}} \text{Tr}Q_{\mathbf{b}} |
1955 |
– |
% + 2 \sum_{lmnp} (\hat{a}_l \cdot \hat{b}_p) |
1956 |
– |
% Q_{\mathbf{a}lm} Q_{\mathbf{b}np} |
1957 |
– |
% (\hat{a}_m \cdot \hat{b}_n) \Bigr] w_k(r) \hat{r}\\ |
1958 |
– |
% &+\frac{1}{4\pi \epsilon_0} \Bigl[ |
1959 |
– |
% 2\text{Tr}Q_{\mathbf{b}} \sum_{lm} (\hat{r} \cdot \hat{a}_l) Q_{\mathbf{a}lm} \hat{a}_m |
1960 |
– |
% + 2\text{Tr}Q_{\mathbf{a}} \sum_{lm} (\hat{r} \cdot \hat{b}_l) Q_{\mathbf{b}lm} \hat{b}_m \\ |
1961 |
– |
% &+ 4\sum_{lmnp} \hat{a}_l Q_{\mathbf{a}lm} (\hat{a}_m \cdot \hat{b}_n) Q_{\mathbf{b}np} (\hat{b}_p \cdot \hat{r}) |
1962 |
– |
% + 4\sum_{lmnp} (\hat{r} \cdot \hat{a}_l) Q_{\mathbf{a}lm} (\hat{a}_m \cdot \hat{b}_n) Q_{\mathbf{b}np} \hat{b}_p |
1963 |
– |
% \Bigr] w_n(r) \\ |
1964 |
– |
% &+ \frac{1}{4\pi \epsilon_0} |
1965 |
– |
% \Bigl[ \text{Tr}Q_{\mathbf{a}} |
1966 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{b}_l) Q_{\mathbf{b}lm} (\hat{b}_m \cdot \hat{r}) |
1967 |
– |
% + \text{Tr}Q_{\mathbf{b}} |
1968 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{a}_l) Q_{\mathbf{a}lm} (\hat{a}_m \cdot \hat{r}) \\ |
1969 |
– |
% &+4\sum_{lmnp} (\hat{r} \cdot \hat{a}_l) Q_{\mathbf{a}lm} (\hat{a}_m \cdot \hat{b}_n) |
1970 |
– |
% Q_{\mathbf{b}np} (\hat{b}_p \cdot \hat{r}) \Bigr] w_l(r) \hat{r} \\ |
1971 |
– |
% % |
1972 |
– |
% &+\frac{1}{4\pi \epsilon_0} \Bigl[ |
1973 |
– |
% 2\sum_{lm} (\hat{r} \cdot \hat{a}_l) Q_{\mathbf{a}lm} \hat{a}_m |
1974 |
– |
% \sum_{np} (\hat{r} \cdot \hat{b}_n) Q_{\mathbf{b}np} (\hat{b}_n \cdot \hat{r}) \\ |
1975 |
– |
% &+2 \sum_{lm} (\hat{r} \cdot \hat{a}_l) Q_{\mathbf{a}lm} (\hat{a}_m \cdot \hat{r}) |
1976 |
– |
% \sum_{np} (\hat{r} \cdot \hat{b}_n) Q_{\mathbf{b}np} \hat{b}_n \Bigr] w_o(r) \hat{r} \\ |
1977 |
– |
% & + \frac{1}{4\pi \epsilon_0} |
1978 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{a}_l) Q_{\mathbf{a}lm} (\hat{a}_m \cdot \hat{r}) |
1979 |
– |
% \sum_{np} (\hat{r} \cdot \hat{b}_n) Q_{\mathbf{b}np} (\hat{b}_p \cdot \hat{r}) w_m(r) \hat{r} |
1980 |
– |
% \end{split} |
1981 |
– |
% \end{equation} |
1982 |
– |
% % |
1983 |
– |
% Here we list the form of the non-zero damped shifted multipole torques showing |
1984 |
– |
% explicitly dependences on body axes: |
1985 |
– |
% % |
1986 |
– |
% % t ca db |
1987 |
– |
% % |
1988 |
– |
% \begin{equation} |
1989 |
– |
% \mathbf{\tau}_{{\bf b}C_{\bf a}D_{\bf b}} = |
1990 |
– |
% \frac{C_{\bf a}}{4\pi \epsilon_0} |
1991 |
– |
% \sum_n (\hat{r} \times \hat{b}_n) D_{\mathbf{b}n} \, v_{11}(r) |
1992 |
– |
% \end{equation} |
1993 |
– |
% % |
1994 |
– |
% % t ca qb |
1995 |
– |
% % |
1996 |
– |
% \begin{equation} |
1997 |
– |
% \mathbf{\tau}_{{\bf b}C_{\bf a}Q_{\bf b}} = |
1998 |
– |
% \frac{2C_{\bf a}}{4\pi \epsilon_0} |
1999 |
– |
% \sum_{lm} (\hat{r} \times \hat{b}_l) Q_{{\mathbf b}lm} (\hat{b}_m \cdot \hat{r}) v_{22}(r) |
2000 |
– |
% \end{equation} |
2001 |
– |
% % |
2002 |
– |
% % t da cb |
2003 |
– |
% % |
2004 |
– |
% \begin{equation} |
2005 |
– |
% \mathbf{\tau}_{{\bf a}D_{\bf a}C_{\bf b}} = |
2006 |
– |
% -\frac{C_{\bf b}}{4\pi \epsilon_0} |
2007 |
– |
% \sum_n (\hat{r} \times \hat{a}_n) D_{\mathbf{a}n} \, v_{11}(r) |
2008 |
– |
% \end{equation}% |
2009 |
– |
% % |
2010 |
– |
% % |
2011 |
– |
% % ta da db |
2012 |
– |
% % |
2013 |
– |
% \begin{equation} |
2014 |
– |
% \begin{split} |
2015 |
– |
% % 1 |
2016 |
– |
% \mathbf{\tau}_{{\bf a}D_{\bf a}D_{\bf b}} &= |
2017 |
– |
% \frac{1}{4\pi \epsilon_0} \sum_{mn} D_{\mathbf {a}m} |
2018 |
– |
% (\hat{a}_m \times \hat{b}_n) |
2019 |
– |
% D_{\mathbf{b}n} v_{21}(r) \\ |
2020 |
– |
% % 2 |
2021 |
– |
% &-\frac{1}{4\pi \epsilon_0} |
2022 |
– |
% \sum_m (\hat{r} \times \hat{a}_m) D_{\mathbf {a}m} |
2023 |
– |
% \sum_n (\hat{r} \cdot \hat{b}_n) D_{\mathbf {b}n} v_{22}(r) |
2024 |
– |
% \end{split} |
2025 |
– |
% \end{equation} |
2026 |
– |
% % |
2027 |
– |
% % tb da db |
2028 |
– |
% % |
2029 |
– |
% \begin{equation} |
2030 |
– |
% \begin{split} |
2031 |
– |
% % 1 |
2032 |
– |
% \mathbf{\tau}_{{\bf b}D_{\bf a}D_{\bf b}} &= |
2033 |
– |
% -\frac{1}{4\pi \epsilon_0} \sum_{mn} D_{\mathbf {a}m} |
2034 |
– |
% (\hat{a}_m \times \hat{b}_n) |
2035 |
– |
% D_{\mathbf{b}n} v_{21}(r) \\ |
2036 |
– |
% % 2 |
2037 |
– |
% &+\frac{1}{4\pi \epsilon_0} |
2038 |
– |
% \sum_m (\hat{r} \cdot \hat{a}_m) D_{\mathbf {a}m} |
2039 |
– |
% \sum_n (\hat{r} \times \hat{b}_n) D_{\mathbf {b}n} v_{22}(r) |
2040 |
– |
% \end{split} |
2041 |
– |
% \end{equation} |
2042 |
– |
% % |
2043 |
– |
% % ta da qb |
2044 |
– |
% % |
2045 |
– |
% \begin{equation} |
2046 |
– |
% \begin{split} |
2047 |
– |
% % 1 |
2048 |
– |
% \mathbf{\tau}_{{\bf a}D_{\bf a}Q_{\bf b}} &= |
2049 |
– |
% \frac{1}{4\pi \epsilon_0} \left( |
2050 |
– |
% -\text{Tr}Q_{\mathbf{b}} |
2051 |
– |
% \sum_n (\hat{r} \times \hat{a}_n) D_{\mathbf{a}n} |
2052 |
– |
% +2\sum_{lmn}D_{\mathbf{a}l} |
2053 |
– |
% (\hat{a}_l \times \hat{b}_m) |
2054 |
– |
% Q_{\mathbf{b}mn} (\hat{b}_n \cdot \hat{r}) |
2055 |
– |
% \right) v_{31}(r)\\ |
2056 |
– |
% % 2 |
2057 |
– |
% &-\frac{1}{4\pi \epsilon_0} |
2058 |
– |
% \sum_l (\hat{r} \times \hat{a}_l) D_{\mathbf{a}l} |
2059 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{b}_m) |
2060 |
– |
% Q_{{\mathbf b}mn} |
2061 |
– |
% (\hat{b}_n \cdot \hat{r}) v_{32}(r) |
2062 |
– |
% \end{split} |
2063 |
– |
% \end{equation} |
2064 |
– |
% % |
2065 |
– |
% % tb da qb |
2066 |
– |
% % |
2067 |
– |
% \begin{equation} |
2068 |
– |
% \begin{split} |
2069 |
– |
% % 1 |
2070 |
– |
% \mathbf{\tau}_{{\bf b}D_{\bf a}Q_{\bf b}} &= |
2071 |
– |
% \frac{1}{4\pi \epsilon_0} \left( |
2072 |
– |
% -2\sum_{lmn}D_{\mathbf{a}l} |
2073 |
– |
% (\hat{a}_l \cdot \hat{b}_m) |
2074 |
– |
% Q_{\mathbf{b}mn} (\hat{r} \times \hat{b}_n) |
2075 |
– |
% -2\sum_{lmn}D_{\mathbf{a}l} |
2076 |
– |
% (\hat{a}_l \times \hat{b}_m) |
2077 |
– |
% Q_{\mathbf{b}mn} (\hat{b}_n \cdot \hat{r}) |
2078 |
– |
% \right) v_{31}(r) \\ |
2079 |
– |
% % 2 |
2080 |
– |
% &-\frac{2}{4\pi \epsilon_0} |
2081 |
– |
% \sum_l (\hat{r} \cdot \hat{a}_l) D_{\mathbf{a}l} |
2082 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{b}_m) |
2083 |
– |
% Q_{{\mathbf b}mn} |
2084 |
– |
% (\hat{r}\times \hat{b}_n) v_{32}(r) |
2085 |
– |
% \end{split} |
2086 |
– |
% \end{equation} |
2087 |
– |
% % |
2088 |
– |
% % ta qa cb |
2089 |
– |
% % |
2090 |
– |
% \begin{equation} |
2091 |
– |
% \mathbf{\tau}_{{\bf a}Q_{\bf a}C_{\bf b}} = |
2092 |
– |
% \frac{2C_{\bf a}}{4\pi \epsilon_0} |
2093 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{a}_l) Q_{{\mathbf a}lm} (\hat{r} \times \hat{a}_m) v_{22}(r) |
2094 |
– |
% \end{equation} |
2095 |
– |
% % |
2096 |
– |
% % ta qa db |
2097 |
– |
% % |
2098 |
– |
% \begin{equation} |
2099 |
– |
% \begin{split} |
2100 |
– |
% % 1 |
2101 |
– |
% \mathbf{\tau}_{{\bf a}Q_{\bf a}D_{\bf b}} &= |
2102 |
– |
% \frac{1}{4\pi \epsilon_0} \left( |
2103 |
– |
% 2\sum_{lmn}D_{\mathbf{b}l} |
2104 |
– |
% (\hat{b}_l \cdot \hat{a}_m) |
2105 |
– |
% Q_{\mathbf{a}mn} (\hat{r} \times \hat{a}_n) |
2106 |
– |
% +2\sum_{lmn}D_{\mathbf{b}l} |
2107 |
– |
% (\hat{a}_l \times \hat{b}_m) |
2108 |
– |
% Q_{\mathbf{a}mn} (\hat{a}_n \cdot \hat{r}) |
2109 |
– |
% \right) v_{31}(r) \\ |
2110 |
– |
% % 2 |
2111 |
– |
% &+\frac{2}{4\pi \epsilon_0} |
2112 |
– |
% \sum_l (\hat{r} \cdot \hat{b}_l) D_{\mathbf{b}l} |
2113 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{a}_m) |
2114 |
– |
% Q_{{\mathbf a}mn} |
2115 |
– |
% (\hat{r}\times \hat{a}_n) v_{32}(r) |
2116 |
– |
% \end{split} |
2117 |
– |
% \end{equation} |
2118 |
– |
% % |
2119 |
– |
% % tb qa db |
2120 |
– |
% % |
2121 |
– |
% \begin{equation} |
2122 |
– |
% \begin{split} |
2123 |
– |
% % 1 |
2124 |
– |
% \mathbf{\tau}_{{\bf b}Q_{\bf a}D_{\bf b}} &= |
2125 |
– |
% \frac{1}{4\pi \epsilon_0} \left( |
2126 |
– |
% \text{Tr}Q_{\mathbf{a}} |
2127 |
– |
% \sum_n (\hat{r} \times \hat{b}_n) D_{\mathbf{b}n} |
2128 |
– |
% +2\sum_{lmn}D_{\mathbf{b}l} |
2129 |
– |
% (\hat{a}_l \times \hat{b}_m) |
2130 |
– |
% Q_{\mathbf{a}mn} (\hat{a}_n \cdot \hat{r}) |
2131 |
– |
% \right) v_{31}(r)\\ |
2132 |
– |
% % 2 |
2133 |
– |
% &\frac{1}{4\pi \epsilon_0} |
2134 |
– |
% \sum_l (\hat{r} \times \hat{b}_l) D_{\mathbf{b}l} |
2135 |
– |
% \sum_{mn} (\hat{r} \cdot \hat{a}_m) |
2136 |
– |
% Q_{{\mathbf a}mn} |
2137 |
– |
% (\hat{a}_n \cdot \hat{r}) v_{32}(r) |
2138 |
– |
% \end{split} |
2139 |
– |
% \end{equation} |
2140 |
– |
% % |
2141 |
– |
% % ta qa qb |
2142 |
– |
% % |
2143 |
– |
% \begin{equation} |
2144 |
– |
% \begin{split} |
2145 |
– |
% % 1 |
2146 |
– |
% \mathbf{\tau}_{{\bf a}Q_{\bf a}Q_{\bf b}} &= |
2147 |
– |
% -\frac{4}{4\pi \epsilon_0} |
2148 |
– |
% \sum_{lmnp} (\hat{a}_l \times \hat{b}_p) |
2149 |
– |
% Q_{\mathbf{a}lm} Q_{\mathbf{b}np} |
2150 |
– |
% (\hat{a}_m \cdot \hat{b}_n) v_{41}(r) \\ |
2151 |
– |
% % 2 |
2152 |
– |
% &+ \frac{1}{4\pi \epsilon_0} |
2153 |
– |
% \Bigl[ |
2154 |
– |
% 2\text{Tr}Q_{\mathbf{b}} |
2155 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{a}_l ) |
2156 |
– |
% Q_{{\mathbf a}lm} |
2157 |
– |
% (\hat{r} \times \hat{a}_m) |
2158 |
– |
% +4 \sum_{lmnp} |
2159 |
– |
% (\hat{r} \times \hat{a}_l ) |
2160 |
– |
% Q_{{\mathbf a}lm} |
2161 |
– |
% (\hat{a}_m \cdot \hat{b}_n) |
2162 |
– |
% Q_{{\mathbf b}np} |
2163 |
– |
% (\hat{b}_p \cdot \hat{r}) \\ |
2164 |
– |
% % 3 |
2165 |
– |
% &-4 \sum_{lmnp} |
2166 |
– |
% (\hat{r} \cdot \hat{a}_l ) |
2167 |
– |
% Q_{{\mathbf a}lm} |
2168 |
– |
% (\hat{a}_m \times \hat{b}_n) |
2169 |
– |
% Q_{{\mathbf b}np} |
2170 |
– |
% (\hat{b}_p \cdot \hat{r}) |
2171 |
– |
% \Bigr] v_{42}(r) \\ |
2172 |
– |
% % 4 |
2173 |
– |
% &+ \frac{2}{4\pi \epsilon_0} |
2174 |
– |
% \sum_{lm} (\hat{r} \times \hat{a}_l) |
2175 |
– |
% Q_{{\mathbf a}lm} |
2176 |
– |
% (\hat{a}_m \cdot \hat{r}) |
2177 |
– |
% \sum_{np} (\hat{r} \cdot \hat{b}_n) |
2178 |
– |
% Q_{{\mathbf b}np} |
2179 |
– |
% (\hat{b}_p \cdot \hat{r}) v_{43}(r)\\ |
2180 |
– |
% \end{split} |
2181 |
– |
% \end{equation} |
2182 |
– |
% % |
2183 |
– |
% % tb qa qb |
2184 |
– |
% % |
2185 |
– |
% \begin{equation} |
2186 |
– |
% \begin{split} |
2187 |
– |
% % 1 |
2188 |
– |
% \mathbf{\tau}_{{\bf b}Q_{\bf a}Q_{\bf b}} &= |
2189 |
– |
% \frac{4}{4\pi \epsilon_0} |
2190 |
– |
% \sum_{lmnp} (\hat{a}_l \cdot \hat{b}_p) |
2191 |
– |
% Q_{\mathbf{a}lm} Q_{\mathbf{b}np} |
2192 |
– |
% (\hat{a}_m \times \hat{b}_n) v_{41}(r) \\ |
2193 |
– |
% % 2 |
2194 |
– |
% &+ \frac{1}{4\pi \epsilon_0} |
2195 |
– |
% \Bigl[ |
2196 |
– |
% 2\text{Tr}Q_{\mathbf{a}} |
2197 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{b}_l ) |
2198 |
– |
% Q_{{\mathbf b}lm} |
2199 |
– |
% (\hat{r} \times \hat{b}_m) |
2200 |
– |
% +4 \sum_{lmnp} |
2201 |
– |
% (\hat{r} \cdot \hat{a}_l ) |
2202 |
– |
% Q_{{\mathbf a}lm} |
2203 |
– |
% (\hat{a}_m \cdot \hat{b}_n) |
2204 |
– |
% Q_{{\mathbf b}np} |
2205 |
– |
% (\hat{r} \times \hat{b}_p) \\ |
2206 |
– |
% % 3 |
2207 |
– |
% &+4 \sum_{lmnp} |
2208 |
– |
% (\hat{r} \cdot \hat{a}_l ) |
2209 |
– |
% Q_{{\mathbf a}lm} |
2210 |
– |
% (\hat{a}_m \times \hat{b}_n) |
2211 |
– |
% Q_{{\mathbf b}np} |
2212 |
– |
% (\hat{b}_p \cdot \hat{r}) |
2213 |
– |
% \Bigr] v_{42}(r) \\ |
2214 |
– |
% % 4 |
2215 |
– |
% &+ \frac{2}{4\pi \epsilon_0} |
2216 |
– |
% \sum_{lm} (\hat{r} \cdot \hat{a}_l) |
2217 |
– |
% Q_{{\mathbf a}lm} |
2218 |
– |
% (\hat{a}_m \cdot \hat{r}) |
2219 |
– |
% \sum_{np} (\hat{r} \times \hat{b}_n) |
2220 |
– |
% Q_{{\mathbf b}np} |
2221 |
– |
% (\hat{b}_p \cdot \hat{r}) v_{43}(r). \\ |
2222 |
– |
% \end{split} |
2223 |
– |
% \end{equation} |
2224 |
– |
% |
2225 |
– |
% \begin{table*} |
2226 |
– |
% \caption{\label{tab:tableFORCE2}Radial functions used in the force equations.} |
2227 |
– |
% \begin{ruledtabular} |
2228 |
– |
% \begin{tabular}{|l|l|l|} |
2229 |
– |
% Generic&Taylor-shifted Force&Gradient-shifted Force |
2230 |
– |
% \\ \hline |
2231 |
– |
% % |
2232 |
– |
% % |
2233 |
– |
% % |
2234 |
– |
% $w_a(r)$& |
2235 |
– |
% $g_0(r)$& |
2236 |
– |
% $g(r)-g(r_c)$ \\ |
2237 |
– |
% % |
2238 |
– |
% % |
2239 |
– |
% $w_b(r)$ & |
2240 |
– |
% $\left( -\frac{g_1(r)}{r}+h_1(r) \right)$ & |
2241 |
– |
% $h(r)- h(r_c) - \frac{v_{11}(r)}{r} $ \\ |
2242 |
– |
% % |
2243 |
– |
% $w_c(r)$ & |
2244 |
– |
% $\frac{g_1(r)}{r} $ & |
2245 |
– |
% $\frac{v_{11}(r)}{r}$ \\ |
2246 |
– |
% % |
2247 |
– |
% % |
2248 |
– |
% $w_d(r)$& |
2249 |
– |
% $\left( -\frac{g_2(r)}{r^2} + \frac{h_2(r)}{r} \right) $ & |
2250 |
– |
% $\left( -\frac{g(r)}{r^2} + \frac{h(r)}{r} \right) |
2251 |
– |
% -\left( -\frac{g(r_c)}{r_c^2} + \frac{h(r_c)}{r_c} \right) $\\ |
2252 |
– |
% % |
2253 |
– |
% $w_e(r)$ & |
2254 |
– |
% $\left(-\frac{g_2(r)}{r^2} + \frac{h_2(r)}{r} \right)$ & |
2255 |
– |
% $\frac{v_{22}(r)}{r}$ \\ |
2256 |
– |
% % |
2257 |
– |
% % |
2258 |
– |
% $w_f(r)$& |
2259 |
– |
% $\left( \frac{3g_2(r)}{r^2}-\frac{3h_2(r)}{r}+s_2(r) \right)$ & |
2260 |
– |
% $\left( \frac{g(r)}{r^2}-\frac{h(r)}{r}+s(r) \right) - $ \\ |
2261 |
– |
% &&$\left( \frac{g(r_c)}{r_c^2}-\frac{h(r_c)}{r_c}+s(r_c) \right)-\frac{2v_{22}(r)}{r}$\\ |
2262 |
– |
% % |
2263 |
– |
% $w_g(r)$& $ \left( -\frac{g_3(r)}{r^3}+\frac{h_3(r)}{r^2} \right)$& |
2264 |
– |
% $\frac{v_{31}(r)}{r}$\\ |
2265 |
– |
% % |
2266 |
– |
% $w_h(r)$ & |
2267 |
– |
% $\left(\frac{3g_3(r)}{r^3} -\frac{3h_3(r)}{r^2} +\frac{s_3(r)}{r} \right) $ & |
2268 |
– |
% $\left(\frac{2g(r)}{r^3} -\frac{2h(r)}{r^2} +\frac{s(r)}{r} \right) - $\\ |
2269 |
– |
% &&$\left(\frac{2g(r_c)}{r_c^3} -\frac{2h(r_c)}{r_c^2} +\frac{s(r_c)}{r_c} \right) $ \\ |
2270 |
– |
% &&$-\frac{v_{31}(r)}{r}$\\ |
2271 |
– |
% % 2 |
2272 |
– |
% $w_i(r)$ & |
2273 |
– |
% $\left(\frac{3g_3(r)}{r^3} -\frac{3h_3(r)}{r^2} +\frac{s_3(r)}{r} \right) $ & |
2274 |
– |
% $\frac{v_{32}(r)}{r}$ \\ |
2275 |
– |
% % |
2276 |
– |
% $w_j(r)$ & |
2277 |
– |
% $\left(\frac{-15g_3(r)}{r^3} + \frac{15h_3(r)}{r^2} - \frac{6s_3(r)}{r} + t_3(r) \right) $ & |
2278 |
– |
% $\left(\frac{-6g(r)}{r^3} +\frac{6h(r)}{r^2} -\frac{3s(r)}{r} +t(r) \right) $ \\ |
2279 |
– |
% &&$\left(\frac{-6g(_cr)}{r_c^3} +\frac{6h(r_c)}{r_c^2} -\frac{3s(r_c)}{r_c} +t(r_c) \right) -\frac{3v_{32}}{r}$ \\ |
2280 |
– |
% % |
2281 |
– |
% $w_k(r)$ & |
2282 |
– |
% $\left(\frac{3g_4(r)}{r^4} -\frac{3h_4(r)}{r^3} +\frac{s_4(r)}{r^2} \right)$ & |
2283 |
– |
% $\left(\frac{3g(r)}{r^4} -\frac{3h(r)}{r^3} +\frac{s(r)}{r^2} \right)$ \\ |
2284 |
– |
% &&$\left(\frac{3g(r_c)}{r_c^4} -\frac{3h(r_c)}{r_c^3} +\frac{s(r_c)}{r_c^2} \right)$ \\ |
2285 |
– |
% % |
2286 |
– |
% $w_l(r)$ & |
2287 |
– |
% $\left(-\frac{15g_4(r)}{r^4} +\frac{15h_4(r)}{r^3} -\frac{6s_4(r)}{r^2} +\frac{t_4(r)}{r} \right)$ & |
2288 |
– |
% $\left(-\frac{9g(r)}{r^4} +\frac{9h(r)}{r^3} -\frac{4s(r)}{r^2} +\frac{t(r)}{r} \right)$ \\ |
2289 |
– |
% &&$\left(-\frac{9g(r)}{r^4} +\frac{9h(r)}{r^3} -\frac{4s(r)}{r^2} +\frac{t(r)}{r} \right) |
2290 |
– |
% -\frac{2v_{42}(r)}{r}$ \\ |
2291 |
– |
% % |
2292 |
– |
% $w_m(r)$ & |
2293 |
– |
% $\left(\frac{105g_4(r)}{r^4} - \frac{105h_4(r)}{r^3} + \frac{45s_4(r)}{r^2} - \frac{10t_4(r)}{r} +u_4(r) \right)$ & |
2294 |
– |
% $\left(\frac{45g(r)}{r^4} -\frac{45h(r)}{r^3} +\frac{21s(r)}{r^2} -\frac{6t(r)}{r} +u(r) \right)$ \\ |
2295 |
– |
% &&$\left(\frac{45g(r_c)}{r_c^4} -\frac{45h(r_c)}{r_c^3} |
2296 |
– |
% +\frac{21s(r_c)}{r_c^2} -\frac{6t(r_c)}{r_c} +u(r_c) \right) $ \\ |
2297 |
– |
% &&$-\frac{4v_{43}(r)}{r}$ \\ |
2298 |
– |
% % |
2299 |
– |
% $w_n(r)$ & |
2300 |
– |
% $\left(\frac{3g_4(r)}{r^4} -\frac{3h_4(r)}{r^3} +\frac{s_4(r)}{r^2} \right)$ & |
2301 |
– |
% $\frac{v_{42}(r)}{r}$ \\ |
2302 |
– |
% % |
2303 |
– |
% $w_o(r)$ & |
2304 |
– |
% $\left(-\frac{15g_4(r)}{r^4} +\frac{15h_4(r)}{r^3} -\frac{6s_4(r)}{r^2} +\frac{t_4(r)}{r} \right)$ & |
2305 |
– |
% $\frac{v_{43}(r)}{r}$ \\ |
2306 |
– |
% % |
2307 |
– |
% \end{tabular} |
2308 |
– |
% \end{ruledtabular} |
2309 |
– |
% \end{table*} |
2310 |
– |
|
1664 |
|
\newpage |
1665 |
|
|
1666 |
|
\bibliography{multipole} |