Professional Documents
Culture Documents
with
Supercomputers
Darío M.
Mitnik
D. C. Griffin,
Rollins College, Winter Park, FL
N. R. Badnell
Strathclyde University, Glasgow, UK
Cross Sections
Rate Coefficients
Electron-Impact
Excitation
kf
ki ψb
ψa Eth
N−electron ion
Electron-Impact
Excitation
ψb
φf ψa
φi
Electron-Impact
Ionization
kf (N−1) – electron ion
ke
ki
EI
ψa
N – electron ion
Electron-Impact
Ionization
φe
φf ψa
φi
Radiative
Recombination
ki
ψa ω
N – electron ion
EI
ψb
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
1s22p
1s22pnl 1s22s
Li-like EI
1s22s2
Be-like
Dielectronic
Recombination
1s22p
1s22s
Li-like EI
1s22s2
Be-like
Excitation-
Autoionization
1s22p
1s22s
Li-like EI
1s22s2
Be-like
Excitation
(resonances)
“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
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
Energy (eV)
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
Time
Memory
What is a
supercomputer
?
Shared-Memory
Distributed-Memory
Gloss
ary
parallelization
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
62-state calculation:
191 coupled channels
34 continuum-box orbitals
506 (N+1)-electron bound configurations
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
LS
l1l2
LS
P (t t ) exp itH 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