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Large Scale Parallel FDTD Simulation of Full
          3D Photonic Crystal Structures




         J. S. Ayubi-Moak1, R. Akis1, G. Speyer,2 D.C. Stanzione3,
                     P. Sotirelis4 and S. M. Goodnick1
!    !   1Department  of Electrical, Computer and Energy Engineering - Arizona State University
!    !   2High Performance Computing Initiative - Arizona State University
!    !   3Texas Advanced Computing Center (TACC) - University of Texas at Austin
!    !   4 AFRL - Wright Patterson AFB




                                                                                                  1
2
Outline:



   • Background & Motivation
    • Numerical Methods
      • ASU 3D FDTD-PCS Simulator
       • Simulations & Scalability
         • Global Modeling (transport + EM)



                                                  2
Background:                                                                   3
                         Photonic Crystals

 • Photonic crystals are periodic optical nanostructures that affect motion
 of photons in a similar way that periodicity in a semiconductor crystal
 affects the motion of electrons.




                                                                                  3
Background:                                  4
              Photonic Crystals (examples)



   1D


   2D



   3D




                                                 4
Motivation:                                                                      5
                  Photonic Crystals (optical circuits)



  • Photonic crystals/PBM are promising
  for true integrated optics.
  • Waveguides with small bends
  possible making compact integrated
  photonic circuits (IPCs) achievable.



                     splitter
                                                                        cavity
          bend
                                      resonator



                  http://photonics.tfp.uni-karlsruhe.de/research.html
                  http://pages.ief.u-psud.fr



                                                                                     5
Motivation:                                                                               6
              3D Photonic Crystals
                                          Integrated Opto-Electronic Chip




                           J. S. Rodgers, Proceedings of SPIE, vol. 5732, Quantum Sensing and
                           Nanophotonic Devices II, March 2005, pp. 511-519.




              Minghao Qi, et al., Nature, vol. 429, 538, 2004.




                                                                                                6
Motivation:                                              7
                         Modeling 3D Photonic Crystals


  • Fully 3D PC structures can be modeled using the
  finite difference time domain (FDTD) technique.
                         +
 • Typically a PC geometry requires many grid cells
 (~107 cells) to resolve even limited number of
 periods.
                         +
 • Memory intensive computations virtually
 impossible to do on single processor computer.

                         +
 • Simulating 3D PC structures requires parallel HPC
 architectures and optimized domain decompositions.



   We have developed a 3D FDTD
    simulator with the desired
            capabilities


                                                             7
8
Outline:



   • Background & Motivation

     • Numerical Methods
      • ASU 3D FDTD-PCS Simulator
        • Simulations & Scalability
          • Global Modeling (transport + EM)




                                                   8
Numerical Methods: Maxwell’s Equations                                             9




                                                        FDTD Method:

                                                             Start


                                                         Update E-fields

           Yee Cell
                                                         Update H-fields
                        ✓ Direct, explicit method
                                                                      No (t < tmax)
                        ✓ 2nd order accurate
                        ✓ Naturally parallelizable
                                                            Finished?
                                                                  Yes (t = tmax)
                       K.S. Yee, IEEE Trans. Antennas
                       Propagat., 14(302) 1966                Stop


                                                                                       9
Numerical Methods:                                                                         10
                               Stability


   • Simulation timestep (dt) is bounded by the grid cell dimensions.
   • Maximum timestep determined by:

                                                       “Courant-Frederich-Levy
                                                          (CFL) criterion”

                                                  R. Courant, et al. , IBM Journal , 215(1967).




                                                                                                  10
Numerical Methods:                                                   11
                              Absorbing Boundary Conditions (ABCs)

  • FDTD requires unique form of boundary conditions.
  • Simulation boundary must be effectively truncated.
  • Boundary must :
        ✓ allow outward wave propagation
        ✓ allow wave attenuation
        ✓ minimize reflections back into simulation grid
             No ABCs                          ABCs applied




                                                                          11
(8.2

                                       ping with the

Numerical Methods:                                                                                                                                                                                                      12
                                                                                             Absorbing Boundary Conditions (ABCs)
                                                                                        (al o,p.r, o pmx, Olex, olmx, Kex, and K^,                           (bl oo.y, 6 pry, otey,o(my,Key, and rc^,



• The Convolutional Perfectly Matched Layer
(CPML) absorbing q
           ,k).  (9.:
                      boundary conditions is
implemented. the firs:
           using                                                                                               r MatchedLayer                  Distribution
                                                                                                                                         arameter

                                Kuzuoglu et al,i IEEE Microwave Guided Wave Lett., 6(1996).
                                            ,,r1

                                      | ,L:;7 (i, . ;'
                                                                                 i"fr- 1))
                                Roden Iet al, Microwave Opt. Technol. Lett., 27(5), 1996.
                                        are added t "
                                                                                                                          (8 .2 7' t
                                       me procedur.

• Highly effective at absorbing:       n using the::


                                                                                                                                              tu:
                                                                                                               , * =(i,j, k)a nC



                          k:
   • low-frequency evanescent waves                                                                                       (8.2
                                                                                                                             8a
                                                                                                                             gb
                                                                                                                          (8.2

   • waveforms in elongated structures rarneters tal;.
                                       of parameteri'
                                                                                         (cl op.., opmz, dnz,Kez,the rcr,
                                                                                                      otezt with and
                                                                                                          ping                                                     (d) Overlapping
                                                                                                                                                                   (d) Overlapping
                                                                                                                                                        Overlapping CPML regions
                                                                                                                                                                                 CPML
                                                                                                                                                                                 CPMLregions
                                                                                                                                                                                    regions

                                       uoF ig. 7 .1.I:
                                                                                Fgure8.2 Regions       parameters defined.
                                                                                               whereCPML       are
   MatchedLayer
 rrMatchedLayer                        mrameters *',
                                  arameter
                                  arameterDistribution
                                          Distribution                                                                                 239
                                                                                                                                       239
                                                                                                                                                                                                  (bl oo.y, 6 pry, otey,o(my,Key, and rc^,
                                       nrned xIz)r:                                                                                                (al o,p.r, o pmx, Olex, olmx, Kex, and K^,


 i"fr-- 1))
  i"fr 1))                             L pararretei':,
                                     x-regionsf'-r
                                       e defin.6.
                                                                                         y-regionsDISTRIBUTION
                                                                               8.3 CPMt PARAMET ER                                             z-regions
                 (8 ..2 7 'tt
                  (8 27'
                                       r the term L , ",,,                      q, described in the previous chapter, the PML conductivities are scaled along the PML region
                                                                                                            ,k ).    ( 9. :q
 ,,*= ((i ,j ,k )a n C
   *= i, j, k) a n C                   nd :p region,*                           mrting from a zero value at the inner domain-PMl interface and increasing to a maximum value
                                       e requirelTlrrr
                                                                                r: the outer boundary. In using the firs: case there are two additional types of parameter scaling
                                                                                                             the CPML
                                                                                                                   ,,r1
                                       ilsimplies d:r:                                                      | from . ;'
                  (8.2
                 (8.28a
                     8a                                                         :iofiles, which are different ,L:;7 (i, ithe conductivity scaling profiles.
                                       herefofe,, [,lrl
                 (8.2gb
                 (8.2gb                                                            The maximum conductivityaddedt the conductivity profile is computed n I23) asing o*o* -
                                                                                                            I are     of "
                                       d to the fie ,l                                                      me procedur.
                                                                                rr,tar X ooorrwhere         n using the::


                                                                                                                                                                                                tu:
 ping with the
 ping with the                         , rn-hereas r- ,,,,,,,,,
                                       ring equai(::r:j;
                                        equations ir I
                                         (al o,p.r, o pmx, Olex, olmx, Kex, and K^,            (bl oo.y, 6     otey,o(my,
                                                                                              (bl oo.y, 6 pry, otey,o(my, Key, and rc^,
                                                                                                                                         k:  vto*l + 1
                                                                                                                    rarneters tal;. o o p t: ffi                                                           (8.3
                                                                                                                                                                                                              o)
                                        (al o,p.r, o pmx, Olex, olmx, Kex, and K^,                      pry,        Key, and rc^,                  (cl op.., opmz, dnz,Kez, rcr,
                                                                                                                                                                otezt     and                           (d) Overlapping
                                                                                                                                                                                                        (d) Overlapping
                                                                                                                                                                                                                      CPMLregions
                                                                                                                                                                                                                         regions
                                                                                                                                                                                                                      CPML
                                                                                                               of parameteri'
                                                                                                               uoFig . 7 .1 .I :
                                                                                                                                        Fgure8.2 Regions       parameters defined.
                                                                                                                                                       whereCPML       are
                                                                                                               mrameters *',
                                                                                                               nrned xIz)r:
                  (9 ..::q
                   (9 q                                                                                        L pararretei':,
 ,,k ) .
  k).
                                                                                                               e defin.6. f'-r          8 .3 CPMt PAR AMET ERISTR IBU TIO N
                                                                                                                                                            D
 using the firs:                                                                                               r the term L , ",,,      q, described in the previous chapter, the PML conductivities are scaled along the PML
 using the firs:                                                                                                                                                                                                         12
         ,, r1
       , ,r 1                                                                                                  nd :p region,*
13
Outline:



   • Background & Motivation
     • Numerical Methods

      • ASU 3D FDTD-PCS Simulator
           • Simulations & Scalability
             • Global Modeling (transport + EM)




                                                       13
ASU 3D FDTD-PCS Simulator:                                                                 14
                                                     Features



 •   Written in ansi-C
 •   Message Passing Interface (MPI)
 •   3D domain decomposition implemented.                                        3D domain
                                                                               decomposition

 •   Redundant computations minimized at boundaries.
                                                                              super “unit cell”
                                                          super “unit cell”
 •   Scalability preserved via dynamic allocation.                              with defect


 •   Parallel I/O routines for data output.
 •   NO interprocessor communication req’d for output.
 •   User-defined “unit cells” and defects.
 •   Simple input file format (GUI in development)




                                                                                                  14
ASU 3D FDTD-PCS Simulator:                            15
                                Using the simulator

 • simple input file

 • PC unit cells/defect cells
 used to build arbitrary PC
 structures.

 • Defined structure can be
 rotated in any direction.

 • Range of frequencies (or
 pulse-widths) of excitation
 source can be defined.

 • User-defined output data.




                                                           15
ASU 3D FDTD-PCS Simulator:                                       16
                                Graphical User Interface (GUI)


• currently in development

• Written using Qt 4.6.2
libraries in C++.

• Window-based input and
job script creation.

•Quickly create, save, modify
simulation parameters.

• Designed to run in
interactive session on AFRL
systems.




                                                                      16
17
Outline:



   • Background & Motivation
     • Numerical Methods
       • ASU 3D FDTD-PCS Simulator

           • Simulations & Scalability
            • Global Modeling (transport + EM)




                                                      17
Simulations:                                                                        18
                           Demonstration of 3D Photonic Band Gap


                     Simulated PC Structure
 Sinusoidal
 source
                                                       Observation point:
                                                         (capture E-field values at each
                                                         timestep here.)



                                         substrate




              (250 x 500 x 250 grid) ~ 3 x 107 cells




                                                                                          18
Simulations:                                                      19
                          Demonstration of 3D Photonic Band Gap


  • time-averaged field at the observation
  point as a function of frequency
  indicates the presence of a photonic
  band gap.




  •Snapshots of Ez-field profiles validate
  the observed optical bandgap.



   •10,000 time steps were run for 51
   frequencies on 500 processors. This
   calculation took less than 12 hours in
   real time.




                                                                       19
Simulations:                                                                                20
                                          Rotation of Structure

  • Rotation of the structure by 30
  degrees still yields an optical bandgap.           Air

  • |Ez| lower after gap because waves are
  deflected away from observation point.
                                                                                      Air
                                                       •Each frame is snapshot of
    (Example of larger grid simulation)                |Ez| after 10,000 time steps




  (1000 x 1000 x 1000 grid) = 109 cells



                                                                                                 20
Simulations:                                                          21
                         Using defects to create waveguides

       Cross-sectional view                           Top down view




                                      +




                                                                           21
Simulations:                                                                           22
                              Using defects to create waveguides


 Unit Cell
                            Top view                  Simulation on HAWK using 200
                                                        cores took 9.5 hours to run.
              (900 x 1000 x 360 grid) ~ 3x108 cells




   +
Defect Cell


                                          Air



                Sinusiodal excitation source




                                                                                            22
Simulations:                                            23
                                     Modeling Defects


  •Defects introduced by modifying
  the “defect_cell” input file.




                                                             23
Scalability:                                                                                                                                                                       24
                                               3D MIT PC structure on AFRL/ARL systems

                                                                                                        4
           1000                                                                                        10
                        ideal                                                                                                                         FALCON (600x600x280)
           900          FALCON (600x600x280 grid)                                                                                                     HAROLD (2000x2000x400)
                        HAROLD (2000x2000x400 grid)                                                                                                   FALCON (2000x2000x400)
                        FALCON (2000x2000x400 grid)
           800

           700

           600




                                                                                       Wall time (s)
                                                                                                        3
 Speedup




                                                                                                       10
           500

           400

           300

           200
                                                                                                        2
                                                                                                       10
           100


                  100      200   300     400   500    600     700   800   900   1000                        0   100   200   300     400 500 600 700 800          900   1000 1100
                                       Number of Processors                                                                       Number of Processors (cores)




                                                                                                                                                                                        24

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Large Scale Parallel FDTD Simulation of Full 3D Photonic Crystal Structures

  • 1. Large Scale Parallel FDTD Simulation of Full 3D Photonic Crystal Structures J. S. Ayubi-Moak1, R. Akis1, G. Speyer,2 D.C. Stanzione3, P. Sotirelis4 and S. M. Goodnick1 ! ! 1Department of Electrical, Computer and Energy Engineering - Arizona State University ! ! 2High Performance Computing Initiative - Arizona State University ! ! 3Texas Advanced Computing Center (TACC) - University of Texas at Austin ! ! 4 AFRL - Wright Patterson AFB 1
  • 2. 2 Outline: • Background & Motivation • Numerical Methods • ASU 3D FDTD-PCS Simulator • Simulations & Scalability • Global Modeling (transport + EM) 2
  • 3. Background: 3 Photonic Crystals • Photonic crystals are periodic optical nanostructures that affect motion of photons in a similar way that periodicity in a semiconductor crystal affects the motion of electrons. 3
  • 4. Background: 4 Photonic Crystals (examples) 1D 2D 3D 4
  • 5. Motivation: 5 Photonic Crystals (optical circuits) • Photonic crystals/PBM are promising for true integrated optics. • Waveguides with small bends possible making compact integrated photonic circuits (IPCs) achievable. splitter cavity bend resonator http://photonics.tfp.uni-karlsruhe.de/research.html http://pages.ief.u-psud.fr 5
  • 6. Motivation: 6 3D Photonic Crystals Integrated Opto-Electronic Chip J. S. Rodgers, Proceedings of SPIE, vol. 5732, Quantum Sensing and Nanophotonic Devices II, March 2005, pp. 511-519. Minghao Qi, et al., Nature, vol. 429, 538, 2004. 6
  • 7. Motivation: 7 Modeling 3D Photonic Crystals • Fully 3D PC structures can be modeled using the finite difference time domain (FDTD) technique. + • Typically a PC geometry requires many grid cells (~107 cells) to resolve even limited number of periods. + • Memory intensive computations virtually impossible to do on single processor computer. + • Simulating 3D PC structures requires parallel HPC architectures and optimized domain decompositions. We have developed a 3D FDTD simulator with the desired capabilities 7
  • 8. 8 Outline: • Background & Motivation • Numerical Methods • ASU 3D FDTD-PCS Simulator • Simulations & Scalability • Global Modeling (transport + EM) 8
  • 9. Numerical Methods: Maxwell’s Equations 9 FDTD Method: Start Update E-fields Yee Cell Update H-fields ✓ Direct, explicit method No (t < tmax) ✓ 2nd order accurate ✓ Naturally parallelizable Finished? Yes (t = tmax) K.S. Yee, IEEE Trans. Antennas Propagat., 14(302) 1966 Stop 9
  • 10. Numerical Methods: 10 Stability • Simulation timestep (dt) is bounded by the grid cell dimensions. • Maximum timestep determined by: “Courant-Frederich-Levy (CFL) criterion” R. Courant, et al. , IBM Journal , 215(1967). 10
  • 11. Numerical Methods: 11 Absorbing Boundary Conditions (ABCs) • FDTD requires unique form of boundary conditions. • Simulation boundary must be effectively truncated. • Boundary must : ✓ allow outward wave propagation ✓ allow wave attenuation ✓ minimize reflections back into simulation grid No ABCs ABCs applied 11
  • 12. (8.2 ping with the Numerical Methods: 12 Absorbing Boundary Conditions (ABCs) (al o,p.r, o pmx, Olex, olmx, Kex, and K^, (bl oo.y, 6 pry, otey,o(my,Key, and rc^, • The Convolutional Perfectly Matched Layer (CPML) absorbing q ,k). (9.: boundary conditions is implemented. the firs: using r MatchedLayer Distribution arameter Kuzuoglu et al,i IEEE Microwave Guided Wave Lett., 6(1996). ,,r1 | ,L:;7 (i, . ;' i"fr- 1)) Roden Iet al, Microwave Opt. Technol. Lett., 27(5), 1996. are added t " (8 .2 7' t me procedur. • Highly effective at absorbing: n using the:: tu: , * =(i,j, k)a nC k: • low-frequency evanescent waves (8.2 8a gb (8.2 • waveforms in elongated structures rarneters tal;. of parameteri' (cl op.., opmz, dnz,Kez,the rcr, otezt with and ping (d) Overlapping (d) Overlapping Overlapping CPML regions CPML CPMLregions regions uoF ig. 7 .1.I: Fgure8.2 Regions parameters defined. whereCPML are MatchedLayer rrMatchedLayer mrameters *', arameter arameterDistribution Distribution 239 239 (bl oo.y, 6 pry, otey,o(my,Key, and rc^, nrned xIz)r: (al o,p.r, o pmx, Olex, olmx, Kex, and K^, i"fr-- 1)) i"fr 1)) L pararretei':, x-regionsf'-r e defin.6. y-regionsDISTRIBUTION 8.3 CPMt PARAMET ER z-regions (8 ..2 7 'tt (8 27' r the term L , ",,, q, described in the previous chapter, the PML conductivities are scaled along the PML region ,k ). ( 9. :q ,,*= ((i ,j ,k )a n C *= i, j, k) a n C nd :p region,* mrting from a zero value at the inner domain-PMl interface and increasing to a maximum value e requirelTlrrr r: the outer boundary. In using the firs: case there are two additional types of parameter scaling the CPML ,,r1 ilsimplies d:r: | from . ;' (8.2 (8.28a 8a :iofiles, which are different ,L:;7 (i, ithe conductivity scaling profiles. herefofe,, [,lrl (8.2gb (8.2gb The maximum conductivityaddedt the conductivity profile is computed n I23) asing o*o* - I are of " d to the fie ,l me procedur. rr,tar X ooorrwhere n using the:: tu: ping with the ping with the , rn-hereas r- ,,,,,,,,, ring equai(::r:j; equations ir I (al o,p.r, o pmx, Olex, olmx, Kex, and K^, (bl oo.y, 6 otey,o(my, (bl oo.y, 6 pry, otey,o(my, Key, and rc^, k: vto*l + 1 rarneters tal;. o o p t: ffi (8.3 o) (al o,p.r, o pmx, Olex, olmx, Kex, and K^, pry, Key, and rc^, (cl op.., opmz, dnz,Kez, rcr, otezt and (d) Overlapping (d) Overlapping CPMLregions regions CPML of parameteri' uoFig . 7 .1 .I : Fgure8.2 Regions parameters defined. whereCPML are mrameters *', nrned xIz)r: (9 ..::q (9 q L pararretei':, ,,k ) . k). e defin.6. f'-r 8 .3 CPMt PAR AMET ERISTR IBU TIO N D using the firs: r the term L , ",,, q, described in the previous chapter, the PML conductivities are scaled along the PML using the firs: 12 ,, r1 , ,r 1 nd :p region,*
  • 13. 13 Outline: • Background & Motivation • Numerical Methods • ASU 3D FDTD-PCS Simulator • Simulations & Scalability • Global Modeling (transport + EM) 13
  • 14. ASU 3D FDTD-PCS Simulator: 14 Features • Written in ansi-C • Message Passing Interface (MPI) • 3D domain decomposition implemented. 3D domain decomposition • Redundant computations minimized at boundaries. super “unit cell” super “unit cell” • Scalability preserved via dynamic allocation. with defect • Parallel I/O routines for data output. • NO interprocessor communication req’d for output. • User-defined “unit cells” and defects. • Simple input file format (GUI in development) 14
  • 15. ASU 3D FDTD-PCS Simulator: 15 Using the simulator • simple input file • PC unit cells/defect cells used to build arbitrary PC structures. • Defined structure can be rotated in any direction. • Range of frequencies (or pulse-widths) of excitation source can be defined. • User-defined output data. 15
  • 16. ASU 3D FDTD-PCS Simulator: 16 Graphical User Interface (GUI) • currently in development • Written using Qt 4.6.2 libraries in C++. • Window-based input and job script creation. •Quickly create, save, modify simulation parameters. • Designed to run in interactive session on AFRL systems. 16
  • 17. 17 Outline: • Background & Motivation • Numerical Methods • ASU 3D FDTD-PCS Simulator • Simulations & Scalability • Global Modeling (transport + EM) 17
  • 18. Simulations: 18 Demonstration of 3D Photonic Band Gap Simulated PC Structure Sinusoidal source Observation point: (capture E-field values at each timestep here.) substrate (250 x 500 x 250 grid) ~ 3 x 107 cells 18
  • 19. Simulations: 19 Demonstration of 3D Photonic Band Gap • time-averaged field at the observation point as a function of frequency indicates the presence of a photonic band gap. •Snapshots of Ez-field profiles validate the observed optical bandgap. •10,000 time steps were run for 51 frequencies on 500 processors. This calculation took less than 12 hours in real time. 19
  • 20. Simulations: 20 Rotation of Structure • Rotation of the structure by 30 degrees still yields an optical bandgap. Air • |Ez| lower after gap because waves are deflected away from observation point. Air •Each frame is snapshot of (Example of larger grid simulation) |Ez| after 10,000 time steps (1000 x 1000 x 1000 grid) = 109 cells 20
  • 21. Simulations: 21 Using defects to create waveguides Cross-sectional view Top down view + 21
  • 22. Simulations: 22 Using defects to create waveguides Unit Cell Top view Simulation on HAWK using 200 cores took 9.5 hours to run. (900 x 1000 x 360 grid) ~ 3x108 cells + Defect Cell Air Sinusiodal excitation source 22
  • 23. Simulations: 23 Modeling Defects •Defects introduced by modifying the “defect_cell” input file. 23
  • 24. Scalability: 24 3D MIT PC structure on AFRL/ARL systems 4 1000 10 ideal FALCON (600x600x280) 900 FALCON (600x600x280 grid) HAROLD (2000x2000x400) HAROLD (2000x2000x400 grid) FALCON (2000x2000x400) FALCON (2000x2000x400 grid) 800 700 600 Wall time (s) 3 Speedup 10 500 400 300 200 2 10 100 100 200 300 400 500 600 700 800 900 1000 0 100 200 300 400 500 600 700 800 900 1000 1100 Number of Processors Number of Processors (cores) 24