Operated by the Los Alamos National Security, LLC for the DOE/NNSA

IAEA CODE CENTRE NETWORKSEPT 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 NETWORKSEPT 2010

OUTLINE

• LANL codes and contribution to Code Centre

• Improvements to CATS code

• B power loss calculations

• Preliminary low temperature W modeling

Slide 2

Operated by the Los Alamos National Security, LLC for the DOE/NNSA

IAEA CODE CENTRE NETWORKSEPT 2010

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

Slide 3

Operated by the Los Alamos National Security, LLC for the DOE/NNSA

IAEA CODE CENTRE NETWORKSEPT 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 4

Operated by the Los Alamos National Security, LLC for the DOE/NNSA

IAEA CODE CENTRE NETWORKSEPT 2010

ATOMIC CODE and DATA SCHEMATIC

Slide 5

ATOMIC CODE

CATSRATSACEGIPPERCODES

ATOMICPHYSICS

DATAFILES

TAPSCODE

PLASMA APPLICATIONS,

WORKSHOPS, ETC.

OPLIB

TOPSDESIGN CODES

RDCAMODEL

RDCA CODE

OPACITY CODES

WEBSITE

Operated by the Los Alamos National Security, LLC for the DOE/NNSA

IAEA CODE CENTRE NETWORKSEPT 2010

Improvements to CATS

Slide 6

• 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 Ne = 1014 /cm3

Radiative Losses at Ne = 1014 /cm3

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 Ne = 1014 /cm3

Operated by the Los Alamos National Security, LLC for the DOE/NNSA

IAEA CODE CENTRE NETWORKSEPT 2010

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 NETWORKSEPT 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 11

Operated by the Los Alamos National Security, LLC for the DOE/NNSA

IAEA CODE CENTRE NETWORKSEPT 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 12

Operated by the Los Alamos National Security, LLC for the DOE/NNSA

IAEA CODE CENTRE NETWORKSEPT 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 13