Modern Trends in Dissemination and Validation of Atomic and Plasma Population Kinetics Data

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Modern Trends in Dissemination and Validation of
Atomic and Plasma Population Kinetics Data

• Yuri Ralchenko
• National Institute of Standards and Technology,
  Gaithersburg, USA

Iron Project Meeting, Mons, Aug 2007
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Where to get atomic data

• Original journal papers (specialized atomic
  bibliographic databases are of huge help here!)
• Personal communications
• Online atomic databases
• Online atomic data-generating tools

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Largest Numerical Atomic Databases

• Atomic Structure
• NIST (evaluated)
• TIPTOPBase
• CAMDB
• Kurucz (Harvard)
• SPECTR-W3
• AMODS (KAERI)
• MCHF
• DREAM/DESIRE

• Atomic Collisions
• NIFS (some evaluated)
• IAEA (some evaluated and/or recommended)
• TIPTOPbase
• CAMDB
• AMODS (KAERI)

Yu.R., JQSRT 99, 499 (2006) also bibliographic
databases
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Theres more than just data

• New data-generating tools appeared recently
• IAEA
• Collisional cross sections
• Power losses
• LANL
• Structure and collisions
• AMODS/KAERI
• MCDF code
• Vanderbilt Univ.
• MCHF Java applet
• NIST

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NIST Atomic Spectra Database (ASD)
URL http//physics.nist.gov/asd

• Currently version 3.1.2 (March 2007)
• The most comprehensive database of evaluated data
  on energy levels, spectral lines, and transition
  probabilities

• 76,619 energy levels
• 141,075 spectral lines
• 60,285 lines with transition probabilities
• All energy levels and spectral lines are
  experimental

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Grotrian Diagram example
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ASD Saha/LTE Plot
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FLYCHK time-dependent collisional-radiative code
URL http//nlte.nist.gov/FLY

• Developed by Hyun-Kyun Chung, Richard Lee and Mau
  Chen (Lawrence Livermore National Laboratory)
• Reference H.-K. Chung et al, High Energy Density
  Physics, v.1, p.3 (2005)
• Transient, non-Maxwellian plasmas opacity
  effects external radiation field
• Basic idea provide a flexible and robust tool
  for experimentalists that allows fast and quite
  reliable estimates of major plasma population
  kinetics parameters including spectra generation

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FLYCHK http//nlte.nist.gov/FLY
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GENIE search over several databases
URL http//www-amdis.iaea.org/GENIE/
Output merged original output pages
Lesson 1 need standardized output from databases
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How much data are needed?..

• Simple line identifications kBytes
• Simple modeling of plasma spectra MBytes
• Advanced modeling GBytes
• NLTE-4 Workshop
• LANL 4.6 GBytes
• Stanford 2.6 GBytes
• LLNL 1.3 GBytes
• Submitted data are to be valid

Lesson 2 need to validate large volumes of data
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Old Standards for Data Exchange

• Mid-1980 ALADDIN (A Labeled Atomic Data
  INterface)
• What delivered
• ASCII files of a fixed format
• Included set of fit functions
• Set of FORTRAN-77 subroutines for reading and
  processing the files
• Major problems
• limited amount of data
• not flexible
• very restricted usage
• too old!

Lesson 3 old standards are not suitable for
modern technologies
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Why do we need standards for exchange of atomic
data?

• To allow different databases and applications to
  speak the same language
• To facilitate interaction between applications
  and/or databases
• To provide a reliable method to validate some
  data features

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Tools for development of data exchange standards

• eXtensible Markup Language (XML)-based
  technologies
• XML facilitates the sharing of data across
  different systems, particularly systems connected
  to the internet
• XML is an important medium for exchanging,
  integrating, and storing data from diverse
  sources
• XML separates content from presentation

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XML example atomic energy level

• HTML ltbgtsomethinglt/bgt
• One can define new tags, e.g.
• ltenergy unitseVgt2.306lt/energygt
• lttotal_Jgt1.5lt/total_Jgt
• lttotal_Lgt1lt/total_Lgt

must be a real number
must be a non-negative integer or half-integer
must be a non-negative integer
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Approximate Data Exchange Approach
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Atomic and Molecular Data Markup Language (AMDML)

• To develop an XML schema allowing for a complete
  description of atomic, molecular, and
  particle-surface (solid) interactions and
  properties, and other tools for data exchange

• Development approved by the IAEA Data Center
  Network
• Currently active NIST, IAEA, ORNL, Paris
  Observatory
• Presently finalizing the XML Schema
• Other related projects are under discussion
• Need more participants!

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AMDML condensed diagram
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AMDML diagram (contd)
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Atomic State Type
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(No Transcript)
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International Virtual Observatory Alliance

• IVOA 16 national VOs Mission to facilitate the
  international coordination and collaboration
  necessary for the development and deployment of
  the tools, systems and organizational structures
  necessary to enable the international utilization
  of astronomical archives as an integrated and
  interoperating virtual observatory
• Develop various (XML-based) standards for data
  querying and exchange (Simple Line Access
  Protocol etc.)

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IVOA Data Model

• Main feature line oriented!
• Line Data Model
• Level
• Quantum state
• Quantum number
• Process
• Environment

• Spectral Line Access Protocol (SLAP)
• Main data carrier VOTable

http//physics.nist.gov/cgi-bin/ASD/slap.pl?WAVELE
NGTH5.1E-6/5.6E-6
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IVOA VOSpec example
http//esavo.esac.esa.int/vospec/
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Atomic vs. Plasma Population Kinetics Data

• Atomic experiment can (in principle) be improved
• PK experiment can hardly be reproduced!..
• so that codes become exceedingly important

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Validation and verification of plasma kinetics
codes

• Increasingly important as the codes become more
  complex
• VV considered mandatory for establishing
  credibility of calculated results
• There is no hydrogen atom
• Need well-defined cases providing reasonable
  level of participation and good chances for
  success (not too simple, not too difficult but
  simpler is better)

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Non-LTE Code Comparison Workshop Series NLTE-1
Au, 1020 cm-3

• NIST, 1996 17 codes, various models
• First shot (JQSRT 58, 737, 1997)
• Steady state C, Al, Ar, Ge, Au
• Time-dependent C (recombination)
• Te 5-2800 eV, Ne 1012-1024 cm-3
• Lessons
• Lack of agreement
• Importance of autoionization
• Role of high-n states in TD recombination

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Non-LTE Code Comparison Workshop Series NLTE-2

• Virtual Workshop, 2001 6 codes
• EMISSIVITY
• NLTE, steady state, optically thin
• Elements Ar, Ge, Ba, Lu, Au
• Significant differences (orders of magnitude)
• JQSRT 81, 71 (2001)

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Non-LTE Code Comparison Workshop Series NLTE-3

• NLTE-3, NIST, 2003 14 codes, 18 participants
• http//nlte.nist.gov/SAHA

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SAHA (NLTE-3) Database
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SAHA (NLTE-3) Database (contd)
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SAHA (NLTE-3) Database (contd)
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SAHA (NLTE-3) Database (contd)
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NLTE-4 Database
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NLTE-4 Database (contd)
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NLTE-4 Database (contd)
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NLTE-4 Database (contd)
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Closed shell (Ni) convergence
Below, near, and above closed shell
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NLTE-4 spectra Fe case
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NLTE-4 vs. NLTE-1
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Non-LTE Code Comparison Workshop Series NLTE-5

• November 5-9 2007, Santa Fe, New Mexico
• http//nlte.nist.gov/NLTE5/
• Steady state cases C, Ar, Kr, W, Au
• Time-dependent case C

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NLTE-5 Cases
Te
Ne
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Conclusions

• Pure databases are evolving into integrated
  systems for storing and producing atomic data
  (data on demand)
• Development of new standards for AM data
  exchange is important
• Validation and verification of complex plasma
  kinetics codes is becoming a necessary condition
• International communication is absolutely
  critical for success