- 15 -

http://www.ivypub.org/mc
MathematicalCalculation
Dec2012,Volume1,Issue1,PP.1519
Numerical Simulation of Nanoscale Materials
by Discrete Dipole Approximation
Wu Wang
#

Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, PR. China
#Email: wangwu@sccas.cn
Abstract
In this paper, the discrete dipole approximation (DDA) is applied to calculate the scattering property of optical materials in
nanoscale. First of all, the scattering electric field of golden nanosphere is calculated to validate the DDA. Then the DDA is used
to calculate the reflectance spectrum of a photonic crystal, an artificial material with periodic nanostructure. At last the DDA is
used for the electromagnetic cloaking structure of infinite 3D cylinder-shaped anisotropic metamaterial. The results are in
accordance with the MIE theory, FDTD, FEM method and predicted physical phenomenon.
Keywords: Nanoscale Materials; Discrete Dipole Approximation; Nanoparticle; Photonic Crystal; Electromagnetic Cloaking

I. INTRODUCTION
Nanoparticle is a widely researched concept since it has potential applications in optical, electronic and
biomedical fields, such as quantum confinement in semiconductor particles, surface plasmon resonance in some
metal particles [1], its an effective bridge between bulk materials and atomic. Metamaterials are artificial materials
with periodic nano-structures, and have some physical property which not exist in nature. For example, negative
index metamaterial can transmit light to a opposite direction compared to normal materials; electromagnetic cloaking
metamaterial with anisotropic distribution enables light to bend in a path around an object [2]. Photonic crystals with
periodic nano-structures can control light at certain frequency range due to its bandgap and guided resonance [3].
Different numerical methods have been used to solve Maxwells equations for wave or optical scattering, such as
FDTD, FEM, method of moment (MoM). Fast multipole method can be used to accelerate MoM in O(NlogN) by
integral kernel expansion and hierarchical partition [4]. The discrete dipole approximation (DDA) discretizes targets
by dipole sites [5], and solves the polarization of each dipole by FFT-based iteration [6], so the complexity of DDA
is also O(NlogN). DDA is effective for optical scattering problem in nanoscale. There are some implementations of
DDA, such as DDSCAT [7] and OpenDDA [8]. In this paper DDA is used to simulation three types of nanoscale
materials: nanosphere, metamaterial, photonic crystal, the analysis of calculation results is also provided.
II. FORMULATIONOFDDA
The DDA method solves the volume integral equation discretized from Maxwells equations. When the scattering
target is discretized with N
d
dipole sites, the polarizations {P
j
} of the dipoles satisfy following linear equations
2
1 0
, 1, ,
d
N
inc
ij j i d
j
k
P E i N
A
c
=
= =

(1)
where k=2t/ is the wave number, c
0
is the dielectric constant in vacuum, E
inc
is the incident electric field, then
non-diagonal elements of coefficient matrix can be described as (r r denotes the tensor product)
2
3 2 2
exp( ) 1
(3 1) ( 1) , ,
4
ij ij
ij ij ij ij
ij ij
kr kr
r i j
r k r
A
i i
| | |
t

( = + + = =

r r I
(2)
for the diagonal elements, we can use Clausius-Mossotti polarizability [8, 10] of each dipole
3
1
3
1 3
, ,
1 /6 4 2
CM
CM i i
ii i i i CM
i i
d
k
A
o c
o o o
i o t t c

= = =
+
(3)

- 16 -
http://www.ivypub.org/mc
where d is the dipole size, it satisfies the criterion |nkd|<1, n is the refractive index of the material.
Equations (1) can be solved by Krylov subspace iteration method (such as CG, BiCGStab, etc). The complexity of
the iteration depends on the matrix-vector product, so the runtime and storage is O(N
d
2
). Since dipoles are distributed
at the lattice sites, r
ij
=r
i
- r
j
, the coefficient matrix A can be changed to be a three-level Toplitz matrix after
extending polarization vector with 0 at the vacuum sites. . If N
e
denotes the number of extended lattice sites, FFT can
be used to calculate the matrix-vector product with a complexity of O(N
e
logN
e
). So DDA is a FFT- based fast
algorithm. When the polarizations of all the dipoles are solved, the scattering electric field can be calculated by
2
1
exp( )
exp( )( ) ,
d
N
sca j j
j
kr
E k k P
r r
i
i
=
= =

r
r r r r I r

(4)
The cross section of scattering, absorption and extinction can be also evaluated.
III. NUMERICALSIMULATION
The following results are calculated on SGI Altix4700 (installed in Supercomputing Center, Computer Network
Information Center, CAS), the CPU is Intel Itanium2 (1.66 GHz)the number of OpenMP threads is 8.
A. Scattering of Nanosphere
The radius of golden nanosphere (Figure 1, left) is a=398 nm, the wavelength of incident light is =500 nm. The
propagation direction k is along x axis, E
inc
is along y axis, the number of dipoles for DDA model is N
d
=515 811.
The complex refractive index of Au at 0.5um is (0.96, 1.01). The iteration solver is BiCGStab [9] with point J acobi
preconditioner, and the tolerance of normalized residual |AP-E
inc
|/|E
inc
| is 10
-6
. Figure 1 (right) shows the normalized
electric field intensity |E|/|E
inc
| distribution on xOy plane passing through the center of the sphere.

FIG. 1 DIPOLE DISCRETISATION OF NANOSPHERE (LEFT) AND ITS NEAR FIELD (RIGHT)
TABLE 1 ABSOPTION AND SCATTERING EFFICIENCY FACTOR
ka
DDA MIE Theory Relative Error
Q
abs
Q
sca
Q
abs
Q
sca
Q
abs
Q
sca

1 1.7189 0. 5993 1.7294 0.5955 0.607% 0.638%
2 1.5093 1.1141 1.5091 1.1192 0.0133% 0.456%
3 1.3474 1.2875 1.3446 1.2972 0.208% 0.748%
4 1.2390 1.3549 1.2335 1.3678 0.459% 0.943%
5 1.1630 1.3844 1.1564 1.3983 0.571% 0.994%
6 1.1074 1.3981 1.1011 1.4123 0.572% 1.005%
7 1.0649 1.4044 1.0582 1.4184 0.633% 0.987%
8 1.0313 1.4067 1.0242 1.4207 0.693% 0.985%

- 17 -
http://www.ivypub.org/mc
Keep and N
d
unchanged with varying radius a, the absorption (Q
abs
) and scattering (Q
sca
) efficiency factor for ka =
1,...,8 compared with the results of MIE theory are listed in Table1. The average number of iterations is 13 and the
runtime is 7.2 second per iteration. From this table we can see that DDA has an acceptable accuracy (less than 1%).
B. Photonic Crystal of Slab with Lattice Holes
Then DDA simulation of the photonic crystal slab (PCs) with lattice holes is shown in Figure 2 (left), and one unit
cell of this triangular periodic structure is shown in Figure 2 (right). The material is GaAs (a widely used
semiconductor), lattice size (hole distance or periodic length) is a=300 nm. The dielectric constant of this slab, the
radius of air holes and the thickness of the slab are chosen to be 12, 0.2a and 0.5a, respectively. The incident wave is
propagating along z direction, its wavelength is from 0.6 um to 2 um where no diffraction occurs. Set the dipole size
d=10nm for DDA, since m=3.464, it satisfies the criterion of DDA: kd|m|<1.

FIG. 2 PHOTONIC CRYSTAL OF SLAB WITH LATTICE HOLES (LEFT) AND UNIT CELL (RIGHT)
The reflectance spetrum (S
11
of Mueller matrix) calculated by DDA is shown in Figure 3. From the figure we can
see a small shift in the resonant frequency can lead to a drastic change in the reflection (Lorentzian reflectivity line
shape) at 732 nm and 779 nm. Compared the result of FDTD for the same structure in [13], the difference is small.
0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
Normali Frequency (in 2tc/a)
R
e
f
l
e
c
t
a
n
c
e

FIG. 3 THE REFLECTANCE SPECTRUM OF PCs WITH LATTICE HOLES
C. Cloaking Metamaterial
For a cylindrical cloaking metamaterial, the ideal parameters are given in cylindrical coordinate [10] as
2
, ,
r r z z
r a r b r a
r r a b a r
| |
c c c
| |
= = = = = =
|

\ .
(5)
in which a and b are the radius of inner and outer cylinder (shown in Figure 4, left), respectively. These
parameters come out from transformations optics. Set a=400nm and b=800nm, the incident wavelength =600 nm. A
DDA method of 2D version is used in [11], but here the nearfield distribution is calculated by DDA using a real 3D-
cylinder with a smaller cylindrical hole, the hight is limited to be 50a in order to restrict the scale of unknowns. The
nearfield through the cylinder is demonstrated in Figure 4 (right).
From the figure we can see that a cylindrical metamaterial described above can bend light around an object, the
electric field intensity is nearly zero inside the inner cylinder, so cloaking (invisible) phenomenon works for this
material with anisotropic parameters. The field intensity of cloaking metamaterial can be validated by FEM [12].

- 18 -
http://www.ivypub.org/mc

FIG. 4 CYLINDRICAL CLOAK (LEFT) AND ITS NEARFIELD DISTRIBUTION (RIGHT)
IV. CONCLUSIONS
The DDA method is effective for calculation of electromagnetic scattering of materials with nanostructures. Time-
domain FEM and FDTD are full-wave solver but need thousands of timestep iterations, while DDA solve linear
equations by FFT without timestep iteration. The results of a golden nanosphere, a lattice photonic crystal and an
anisotropic cloaking metamaterial calculated by DDA are consistent with the MIE theory, FDTD and predicted
physical phenomenon. Parallel implementation of DDA by MPI on cluster with multi-processors is our future work.
ACKNOWLEDGMENT
This work is supported by the National High-tech R&D Program (2012AA01A309) and National Natural Science
Foundation of China (61202054). The author would like to thank Prof. N. Nishimura of Kyoto University for the
knowledge and numerical simulation method of metamaterials. The author would also like to thank Prof. Y. J . Song
of Beihang University for the fruitful discussion on the DDA.
REFERENCES
[1] Kiss L B, Sderlund J , Niklasson G A and Granqvist C G. New approach to the origin of lognormal size distributions of
nanoparticles. Nanotechnology 10(1999): 25-28
[2] Engheta N and Ziolkowski R W. Metamaterials: Physics and Engineering Explorations. J ohn Wiley & Sons & IEEE Press, 2006
[3] Krauss T F, DeLaRue R M and Brand S. "Two-dimensional photonic-bandgap structures operating at near infrared wavelengths."
NATURE vol. 383(1996): 699-702
[4] Wang W and Nishimura N. "Calculation of shape derivatives with periodic fast multipole method with application to shape
optimization of metamaterials." Progress In Electromagnetics Research. 127(2012): 49-64
[5] Draine B T and Flatau P J. "Discrete-Dipole Approximation for scattering calculations." J . Opt. Soc. Am. A. 11 (1994):14911499.
[6] Goodman J J , Draine B T and Flatau P J . "Application of fast Fourier transform techniques to the discrete dipole approximation."
Opt. Lett. 16(1991): 1198-1200
[7] Draine B T and Flatau P J . User guide for the Discrete Dipole Approximation code DDSCAT 7.2. (2012). URL: http://
www.astro.princeton.edu/~draine/DDSCAT.html
[8] McDonald J . "OpenDDA-A Novel High Performance Computational Framework for the Discrete Dipole Approximation." PhD
thesis. 2007
[9] Sleijpen G L G and van der Vorst H A. "Reliable updated residuals in hybrid Bi-CG methods." Computing, 56(1996): 141163.
[10] Schurig D, Mock J J , J ustice B J , Cummer S A, Pendry J B and Starr A F. Metamaterial electromagnetic cloak at microwave
frequencies. Science, 314(2006): 977-980
[11] Bowen P T, Driscoll T, Kundtz N B and Smith D R. "Using a discrete dipole approximation to predict complete scattering of
complicated metamaterials." New J ournal of Physics 14 (2012): 033038
[12] Li J and Wood A. Finite element analysis for wave propagation in double negative metamaterials. J . Sci. Comp. 32
(2007): 263-286
[13] Fan S H and J oannopoulos J D. "Analysis of guided resonances in photonic crystal slabs." Phy. Rev. B, 65(2002): 235112

- 19 -
http://www.ivypub.org/mc
AUTHORS
Wu WANG was born in Hubei, China, in
1982. He received the B.S. degree in
mathematics from Peking University,
Beijing, China, in 2004 and the Ph.D.
degree in engineering from Chinese
Academy of Sciences, Beijing, China, in
2010.
From 2011 to 2012, he was a Postdoctoral Researcher at the
Graduate School of Informatics, Kyoto University at Kyoto,
J apan. He is currently an Assistant Researcher of
Supercomputing Center, Computer Network Information Center,
Chinese Academy of Sciences. His research interests are in
computational electromagnetics and parallel computing.