Progress Report on atomic data calculation at INFLPR, Association EURATOM/MEdC

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Progress Report on atomic data calculation at
INFLPR,Association EURATOM/MEdC

• V Stancalie, VF Pais, A Mihailescu

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LASER PHYS. Dept.
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(No Transcript)
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Outline

• Electron scattering on the Fe-peak element Co 3
  on two-particle-one hole resonance structures
• Electron-scattering by the Ar III ion comparison
  between perturbative (BPRM) and non-perturbative
  (MCDF-EAL) results
• Investigation of the negative-energy resonances
  and the DR process in short-pulse laser-produced
  plasmas
• Preliminary results from the electron-scattering
  on C atoms full relativistic DARC calculation
• Concluding remarks

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• Electron excitation of Co3( 1s22s22p63s23p63d6
  (5De))

Target models N e- system (N1) e- system
A 3p63d6, 3p63d54s and 3p63d54p
(136) 3p63d7, 3p63d64s, 3p63d64p B A 3p43d8,
3p43d74s and 3p43d74p (136) 3p53d8,3p43d9,3p43d
84s,3p43d84p C B. 3p53d7, 3d44s2,3d44s4p
(184) 3p43d74s4p,3p53d74p,3p43d74p2,3p53d64s,
3p53d64s4p, 3p53d64p2

• Collaborations
• P. G. Burke, V. M. Burke under COST P14
• ITM-AMNS

Phys. Scr. (2011)
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The 136 LS terms of Co IV as output from the
code. The graphical abstraction of the R-matrix
H-file as output from HBrowse, a Graphical
R-matrix Atomic Collision environment, GRACE,
tool. This H-file was used to convey information
from the inner-region to the outer-region in the
6-target model calculation.
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Collision calculation

• A number of systematic checks on Co3 were
  performed.
• When retaining the 136 LS-coupled states
• 3d44s2, 3d6, 3d54s and 3d54p overlap each other
  but 3d44s2 lie higher
• 3d44s2, 3d54s4p and 3p53d7 overlap each other
• The gap between 3p53d7 states and the lower
  states similar to the gap in Ni V
• 3d54d terms lie between 3d54p and 3d44s2 states
  overlapping both states.
• A new calculation including 272 states ( a
  further 136 states) arising from3d6, 3d54s,
  3d54p, and 3d54d manifolds has been done. The
  inclusion of additional states affect the
  resonance structure in the collision strengths.

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We compare and contrast the collision strengths
as output from two different calculations where
136 terms arising from the 3d6, 3d54s, 3d54p
manifolds, and 272 terms arising from 3d6, 3d54s,
3d54p and 3d54d manifolds are, respectively,
included into the R-matrix expansion.
Phys. Scr. (2011)
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Relativistic calculation

• BPRM with FARM (submitted)
• MCDF EAL QED with DARC (submitted)

BPRM The calculation considers all possible
bound levels for 0? J ? 8 with 0 ? L ? 7, and
(2S1) 1, 3, 5, 7 even and odd parities.
MCDF-EAL QED 12 relativistic orbitals have
produced 2459 J? levels all of which are to be
used in the close-coupling expansion To assess
the accuracy of our atomic data full relativistic
calculation has been performed for two sets of
three and four non-relativistic configurations.
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Electron-scattering by the Ar III ion
1s22s22p63s23p4(3P)

• RMATRXI BPRM with FARM in the external region
  0J7, nlt4, 0 L9, (2S1)1,3,5
• Two model calculations to stabilise the the
  order of the levels (odd or even)
• A even 3s23p4, 3p6, 3s3p43d, 3s23p23d2,
  3p43d2 giving rise to 126 fine structure levels
  odd 3s3p5, 3s23p33d, 3p53d, 3p33d2 and
  3s23p3d3 which give rise to 184 levels
• B In the second model calculation 3s23p,
  3s3p5, 3s23p33d and 3p6. 24 LS states with a
  maximum of around 156 channels for each LS?
  symmetry. C.I. was limited to single and double
  excitations within the n 3 complex.
• MCDF-EAL QED in GRASP with DARC for collision
  calculation Jp0,1,2,3-, 4-,5-
• 3s23p4, 3s3p5, 3s23p23d2 and 3p6 which give 48
  fine structure levels.
• To stabilise the order of levels, an initial
  analysis on each parity has been done
• A (even)3s23p4,3p6,3s3p43d, 3s23p23d2,
  3p43d2,3s23p34p,3s23p34f,3p54f
• B (odd) 3s3p5, 3s23p33d, 3p53d,3s3p33d2,3s23p3d3
  ,3s23p34s
• ?n 0, n 3.

Collaboration ITM-AMNS, IAEA
EPJD (2012)
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Relativistic and Non-relativistic R-matrix Codes
for Atomic Processes, Currently used on our
ATOMIC Computing facility
Advanced graph database for data representation
and data processing (V. Pais) It is a new kind
of data representation that allows for parallel
computing due to multiple storage servers
employed combined with data storage in binary
files. Furthermore, storage space is allocated
when needed, thus allowing to gradually expanding
the capacity while the system is online, by
either adding new storage servers or adding disks
in existing ones It is also implemented a
built-in security layer.
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EPJD (2012)
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3s23p4(3P2-3P1)
3s23p4(3P2-3P0)
3s23p4(3P1-3P0)
3s23p4(1D2-1S0)
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Investigation of the negative resonances and the
DR process in X-ray lasers

1. Amplification of the X-UV radiation on Li-like Al
   ion 3d-5f (? 10.57 nm), 3d-4f (? 15.46nm),
   and 4f 5g (? 33.47nm).

A first maximum (near 10eV) due to the core
transitions 2s-2p, while the other two
recombination ways (2s-3p, 2p-3d) are dominant
above 50 eV and maximum at 150eV.
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• Following this precursory works, DR doesnt
  modify significantly the temporal profiles and
  appears only as a lowering of amplitude of about
  8 for each transition

• New atomic data (Phys Scr. 1999, 2000) for Al XI
  RMATXI
• New theoretical model for the treatment of
  radiative damping effect (POP 2005a, POP
  2005b).MPI (R-Matrix Floquet theory and codes)
• Collaboration P.G. Burke, V. M. Burke, C. Noble
  EU- FP IV
• New calculation including the negative-energy
  resonances

MCDF-EAL including QED in GRASP and DARC for ??R
and ?A (NIMB 2011, LPB 2012). ?n0, n8
transitions
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The temperature-independent contribution of the
AlX states to DR rate coefficient as function of
free electron energy, E(eV)
Dielectronic recombination rate coefficient
(cm3s-1) for Al10 relativistic perturbation
theory at 1eV. Resonances attributed to 1s22p8l
configurations straddle the threshold, with a
strong resonance feature found at -0.02 eV.
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Preliminary results from the electron-scattering
on C atoms full relativistic DARC calculation

1. Single configuration state function 1s22s22p2
2. CSFs 2s22p2, 2s2p3, 2p4
3. CSFs 2s22p2, 2p3s, 2p3p, 2p3d, 2s2p3
4. CSFs 2s22p2, 2p3s, 2p3p, 2p3d, 2p4
5. CSFs 2s22p2, 2p3l, 2s2p32p42p 4l

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Further plans of research

• A) comparative results from BPRM and DARC
  calculation of the cross sections for
  electron-impact excitation in Co3
• B) extending DR calculation in short-pulse
  laser-produced plasmas
• C) extending calculation on electron scattering
  calculation by C atoms
• D) extending the graph-like system
• Thank you!