Recent Developments with the Los Alamos
Atomic Physics Codes
Joe Abdallah, James Colgan, Dave Kilcrease,
Manolo Sherrill, T-1
Chris Fontes, Honglin Zhang, XCP-5
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
OUTLINE
• LANL codes and contribution to Code Centre
• Improvements to CATS code
• B power loss calculations
• Preliminary low temperature W modeling
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
Slide 1
Los Alamos Contribution to IAEA Code Centre:
http://aphysics2.lanl.gov/tempweb/lanl/
• Dedicated atomic physics web server
• Runs LANL codes
• Element, Ion stage, and configurations are input
• Output data include:
–
–
–
–
–
–
Fine structure or configuration average
Radial wavefunctions, binding energies
Energy levels
Mixing coefficients
Oscillator strengths
Electron impact excitation cross sections
– PWB, FOMBT, DW
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
Slide 2
Los Alamos Contribution to IAEA Code Centre
– Electron impact ionization cross sections
– XQION, BE, DW
– Photoionization cross sections
– Autoionization rates
• Tabular or Graphical Output
• Various input and output options are available
• About 10 hits per day, many outside the US.
• Currently transitioning to a new computer
• What new options would be useful?
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
Slide 3
ATOMIC CODE and DATA SCHEMATIC
CATS
RATS
ACE
GIPPER
CODES
WEB
SITE
ATOMIC
PHYSICS
DATA
FILES
TAPS
CODE
RDCA
CODE
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
PLASMA
APPLICATIONS,
WORKSHOPS, ETC.
OPACITY
CODES
ATOMIC
CODE
OPLIB
RDCA
MODEL
DESIGN
CODES
IAEA CODE CENTRE NETWORK
SEPT 2010
TOPS
Slide 4
Improvements to CATS
• Omission of weak configuration-interaction (CI) contributions before
diagonalization.
• The mixed-UTA (MUTA) option was implemented: a more compact
representation of complex transition arrays.
• The RCE option has been implemented to provide users the capability to
input experimental energies to correct calculated wave functions.
• Capability added for Plane-wave-Born (PWB) collision strengths and
M1/E2 gf-values to be computed within a single CATS execution.
• CATS extended to handle 55 open sub-shells.
• Parallel version of CATS developed.
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
Slide 5
Parallelization of CATS
•CATS is parallelized such that the
calculation for each J-value is
executed on a different processor.
•Each parity is also executed on a
different set of processors, so that
the parity-dependent parts of the
code can be run concurrently
•The computation of the multipole
matrix elements and gf-values is
also parallelized
•Much larger calculations can now
be constructed and completed in
reasonable wall-clock times.
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
Boron Radiative Properties
Ionization Balance at
Ne = 1014 /cm3
•A detailed level-to-level approach is
required to obtain accurate ionization
balance and radiative losses
•Using a configuration-average
approach can over-estimate the radiative
losses by more than an order of
magnitude in certain temperature
regions
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
Radiative Losses at Ne
= 1014 /cm3
Boron Radiative Properties
Emission spectrum at
Ne = 1014 /cm3
•Our code is also capable of producing a
detailed emission spectrum for these
systems
•Many lines are observed, including
some features that are only possible
through two-electron transitions
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
ATOMIC PROCESSES
• Electron impact excitation/de-excitation:
e + Xil  e +Xim
• Radiative excitation/spontaneous decay:
h + Xil  Xim
• Electron impact ionization / 3 body recombination: e + Xil  Xi+1m+e+e
• Photo-ionization / radiative recombination:
h + Xil  Xi+1m+e
• Auto-ionization / di-electronic capture:
Xil*  Xi+1m+e
• The cross section for the inverse process is calculated using the principle
of detailed balance.
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
Spectral Properties
• Calculated state populations are used to calculate photon energy
dependent emission and absorption spectra.
– bound – bound transitions
– bound – free transitions
– free – free transitions
• Power loss is obtained by integrating emission over all photon
energies.
• Opacity calculations include all processes which can absorb and
scatter photons over a over all energies.
• Rosseland and Planck means and group means are obtained by
averaging absorption with respective weighting functions.
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
Slide 10
ATOMIC PHYSICS DATA CODES
• CATS
– Cowan
– Semi-relativistic wave-functions, energy levels, oscillator
strengths, PWB excitation cross sections
– Configuration average and fine-structure
– MUTA’s
• RATS – Relativistic, similar to CATS, Sampson, Fontes, Zhang
• ACE – Electron impact excitation code, various methods
• GIPPER – Ionization, Distorted Wave Based
– Electron impact ionization
– Photo-ionization
– Auto-ionization
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
Slide 11
ATOMIC CODE
•
Input from atomic data codes
•
LTE and NLTE
•
Kinetics based on configurations, rel. configurations, fine structure
•
LTE Free energy minimization methods for EOS
•
Emission, absorption, and power loss
•
Parallel opacity table generation
•
Parallel NLTE mixing
•
Arbitrary electron and photon distributions
•
Boltzmann solver for EEDF
•
Spectral generation from fine structure, UTA’s, MUTA’s
•
RDCA data reduction algorithm
Operated by the Los Alamos National Security, LLC for the DOE/NNSA
IAEA CODE CENTRE NETWORK
SEPT 2010
Slide 12