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Atomic Physics

with
Supercomputers
Darío M.
Mitnik

08/09/09 Winter Workshop on Computational Atomic Physics 1


Electron-Ion
scattering
calculations
Darío M.
Mitnik

08/09/09 Winter Workshop on Computational Atomic Physics 2


Atomic Physics
with
Supercomputers
Darío M.
Mitnik

08/09/09 Winter Workshop on Computational Atomic Physics 3


M. S. Pindzola, F. Robicheaux, J. Colgan,
Auburn University, Auburn, AL

D. C. Griffin,
Rollins College, Winter Park, FL

N. R. Badnell
Strathclyde University, Glasgow, UK

08/09/09 Winter Workshop on Computational Atomic Physics 4


Outline
 What are we calculating?

 Why do we need supercomputers for


such calculations?

 How do we use the supercomputers in


these calculations?
What are
we
calculatin
g?

 Cross Sections

 Rate Coefficients
Electron-Impact
Excitation

kf
ki ψb
ψa Eth

N−electron ion
Electron-Impact
Excitation

<ψaφi | V | ψbφf >

ψb
φf ψa

φi
Electron-Impact
Ionization
kf (N−1) – electron ion
ke

ki
EI

ψa

N – electron ion
Electron-Impact
Ionization

<ψaφi | V | φeφf >

φe
φf ψa

φi
Radiative
Recombination

ki
ψa ω

N – electron ion

EI
ψb

(N+1) – electron ion


Radiative
Recombination
Photoionization:
Mba= <ψb| D | ψaφi >

ψa+ φi
ψb
ω

Radiative Recombination:
Mab = 4π2c2/(ω2ki) |Mba|2
Dielectronic
Recombination
Photoionization:
<ψb| V | ψn > <ψn| D | ψaφi >
Mba= <ψb| D | ψaφi > +
∆n + i Γn/2
ψa+ φi
ψb ψa+ φi
ω
+ ψb

ψn ψn
ω
Dielectronic
Recombination
ψn
ki
ψa ω

N – electron ion

EI
ψb

(N+1) – electron ion


Dielectronic
Recombination
1s22p3/2
1s22p3/2nl

1s22p

1s22pnl 1s22s
Li-like EI

1s22s2
Be-like
Dielectronic
Recombination

D.M. Mitnik et al, Phys. Rev. A 61, 022705 (2000)


Dielectronic
Recombination

D.M. Mitnik et al, Phys. Rev. A 57, 4365 (1998)


Electron-ion
Recombination

D.M. Mitnik et al, Phys. Rev. A 59, 3592 (1999)


Excitation-
Autoionization
1s22p3/2
1s22p3/2nl

1s22p

1s22s
Li-like EI

1s22s2
Be-like
Excitation-
Autoionization

D.M. Mitnik et al, Phys. Rev. A 53, 3178 (1996)


Excitation
(resonances)
1s22p3/2
1s22p3/2nl

1s22p

1s22s
Li-like EI

1s22s2
Be-like
Excitation
(resonances)

D.M. Mitnik et al, Phys. Rev. A 62, 062711 (2000)


Excitation
(resonances)

D.C. Griffin et al, J. Phys. B 33, 4389 (2000)


Why
supercomputer
s
in Atomic
Physics?
 only a few atomic physicists
are using supercomputers
Why
supercomputer
s
in Atomic
Physics?
 T. R. Rescigno et al., Science 286,
2474 (1999).

 M. S. Pindzola and F. Robicheaux,


Phys. Rev. A 54, 2142 (1996).

 “Collisional breakup in a
quantum system of three
charged particles”
Electron-
Impact
Ionization of
Hydrogen
 even the simplest example:
e− + H H + + e− + e −
has resisted solution until now
Methods

Perturbative Non-Perturbative
methods methods

 Time-independent
 Distorted Waves
 Time-dependent
Time-
independent:
R-matrix
method
P. G. Burke and K. A. Berrington

27 key papers reprinted

Short Bibliography list:

547 references
Time-
independent:
R-matrix
method
Internal Region External Region
a

Target
Ψ ~ sin(kr) + Kcos(kr)

HΨ = EΨ
1
  
R   (a)  a 
 r  a
Why
supercomputers
?
Size of (N+1)-Hamiltonian:
MXMAT = MZCHF x MZNR2 + MZNC2

# of continuum
# scattering orbitals for # (N+1) terms
channels given L for given SLπ

158 x 50 + 100 = 8000 ~ 512 Mb


Why
supercomputers
?
Collision Strength

Energy (eV)

• Thousands of points are needed


in order to map the narrow resonances.
D.C. Griffin et al, J. Phys. B 33, 4389 (2000)
Time-Dependent
method
Time-dependent Schrodinger equation:
ur ur
 (r1 , r2 , t ) ur ur ur ur
i  H (r1 , r2 ) (r1 , r2 , t )
t

ur ur 1 2 1 2 1 1 ur ur
H (r1 , r2 , t )    r1   r2    V (r1 , r2 )
2 2 r1 r2
Time-Dependent
method
Time-dependent close-coupled equation:

P (r1 , r2 , t )
LS
l1l2
i  Tl1l2 (r1 , r2 ) Pl1LS
l2 ( r1 , r2 , t )
t
U L
l1l2l '1 l '2 (r1 , r2 ) P LS
l '1 l '2 (r1 , r2 , t )
l '1 l '2

1  2 1  2 l1 (l1  1) l1 (l1  1) 1 1
Tl1l2 (r1 , r2 )       
2 r1 2 r2
2 2
2r12
2r12
r1 r2
Why
supercomputers
?
LS
Pl1l2 (r1 , r2 , t )

# partial waves
# coupled # points in
channels spatial lattice

16 x 250 x 250 = 1000000

250 x 250 = 62500


Why
supercomputer
s?

 Time

 Memory
What is a
supercomputer
?

 Shared-Memory

 Distributed-Memory
Gloss
ary
 parallelization

 functional parallelism  data parallelism


Example of data
parallelism

• we have 10000 cards


• we want to pick up the highest card
• each comparison takes 1 second
Example of data
parallelism
1 processor 10000 processors
10000 −1 sec 10000 sec
Time (sec)

2 processors
5000 −1+1 sec

10 processors
1008 sec 100 processors
198 sec

Processors
Example of a simple
program
print*, ‘hello world’
stop
end

call mpi_init
call mpi_ rank(iam,nproc)
print*, ‘hello world, from process # ’,iam
call mpi_finalize
stop
end
Example of a simple
program
hello world

hello world, from process 2


hello world, from process 0
hello world, from process 4
hello world, from process 1
hello world, from process 3
The R-matrix I
package
Inner-Region

 STG1 : calculates the orbital basis and all radial


integrals
 STG2 : calculates LS-coupling matrix elements.
solves the N-electron problem.
sets the (N+1)-electron Hamiltonian
 STG3 : diagonalizes the (N+1)-electron
Hamiltonian in the continuum basis
The R-matrix I
package
Outer-Region

 STGF : solves the external-region coupled


equations.
 STGICF : calculates level-to-level collision
strengths by doing an
intermediate- coupling frame
transformation.
Diagonalization
Timing
Example

62-state calculation:
191 coupled channels
34 continuum-box orbitals
506 (N+1)-electron bound configurations

191 x 34 + 506 = 7000


55-state calculation (Dell 603): 62-state calculation (T3E-900) :
59 h and 41 min 64-processors - 69 min.
Parallelization of
the external-region
codes

processor 1

processor 6
Time-Dependent
method
Time-dependent Schrodinger equation:

P (r1 , r2 , t )
LS
l1l2
i  H (r1 , r2 ) P (r1 , r2 , t )
LS
l1l2
LS
l1l2
t

Time evolution of a single-channel:

LS
l1l2
 LS

P (t  t )  exp  itH l1l2  Pl1l2 (t )
LS
Time-Dependent
method
Initial condition for the solution:

1
P (r1 , r2 , t  0)   P1s (r1 )Gk (r2 )  P1s (r2 )Gk (r1 ) 
2 i i 
Initial condition for the solution:
Time-Dependent
method
Propagated wavefunction:
Time-Dependent
method
Projection of the wavefunction:

ALS
nlm , n ' l ' m '   (r1 , r2 , t )  nlm (r1 ) n 'l ' m ' (r2 )
LS

Cross Section:

 2   2 L  1  2 S  1  Anlm 
2
 LS
nlm
LS

4k LS
Parallelization of
the
time-dependent
codes

processor 1

processor 6
Conclusi
ons

 Atomic Physics is still alive