Operated by the Los Alamos National Security, LLC for the DOE/NNSA IAEA CODE CENTRE NETWORK SEPT 2010 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 Slide 1

Operated by the Los Alamos National Security, LLC for the DOE/NNSA IAEA CODE CENTRE NETWORK SEPT 2010 Los Alamos Contribution to IAEA Code Centre: 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 Slide 2

Operated by the Los Alamos National Security, LLC for the DOE/NNSA IAEA CODE CENTRE NETWORK SEPT 2010 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? Slide 3

Operated by the Los Alamos National Security, LLC for the DOE/NNSA IAEA CODE CENTRE NETWORK SEPT 2010 ATOMIC CODE and DATA SCHEMATIC Slide 4 ATOMIC CODE CATS RATS ACE GIPPER CODES ATOMIC PHYSICS DATA FILES TAPS CODE PLASMA APPLICATIONS, WORKSHOPS, ETC. OPLIB TOPS DESIGN CODES RDCA MODEL RDCA CODE OPACITY CODES WEB SITE

Operated by the Los Alamos National Security, LLC for the DOE/NNSA IAEA CODE CENTRE NETWORK SEPT 2010 Improvements to CATS Slide 5 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 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. Parallelization of CATS

Operated by the Los Alamos National Security, LLC for the DOE/NNSA 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 Boron Radiative Properties Ionization Balance at N e = /cm 3 Radiative Losses at N e = /cm 3

Operated by the Los Alamos National Security, LLC for the DOE/NNSA 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 Boron Radiative Properties Emission spectrum at N e = /cm 3

Operated by the Los Alamos National Security, LLC for the DOE/NNSA IAEA CODE CENTRE NETWORK SEPT 2010 ATOMIC PROCESSES Electron impact excitation/de-excitation: e + X il  e +X im Radiative excitation/spontaneous decay: h + X il  X im Electron impact ionization / 3 body recombination: e + X il  X i+1m +e+e Photo-ionization / radiative recombination: h + X il  X i+1m +e Auto-ionization / di-electronic capture: X il *  X i+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. Slide 10

Operated by the Los Alamos National Security, LLC for the DOE/NNSA IAEA CODE CENTRE NETWORK SEPT 2010 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 Slide 11

Operated by the Los Alamos National Security, LLC for the DOE/NNSA IAEA CODE CENTRE NETWORK SEPT 2010 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 Slide 12