1. Overview of IAEA Atomic and Molecular Data Unit Activities
B. J. Braams, H.-K. Chung, K. Sheikh
Nuclear Data Section
Division of Physical and Chemical Sciences
May 2010

2. Outline IAEA AMD Unit Organization Coordinated Research Projects (CRP)
Meetings and Workshops
Publications
Data Centre Network (DCN) Activities
Code Centre Network (CCN) Activities
Knowledge Base for A+M/PSI data for fusion

3. International Atomic Energy Agency (IAEA)
Founded in 1957
Vienna, Austria
151 Member States
(As of December 2009)
6 Departments
2200 Staff
Regular Budget of US$275M
Additional ~ US$80M for Technical Cooperation
assists its Member States, in the context of social and economic goals, in planning for and using nuclear science and technology for various peaceful purposes, including the generation of electricity, and facilitates the transfer of such technology and knowledge in a sustainable manner to developing Member States;

4. Organization Chart

5. A+M Data Unit 5 November 1976 at Culham Laboratory, UK
first meeting of the Joint IFRC/INDC Subcommittee on A+M data for fusion
Review progress and achievements of the IAEA A+M data for fusion programme
Stimulate international cooperation in measurement, compilation and evaluation of A+M data for fusion
IAEA A+M Unit formed Jan-Feb 1977

6. A+M Data Unit Activities
Recommendations
Database
Wiki Pages
Databases
Data Center Network
Code Center Network
Online Computing
XSAMS
Other
Workshops
TM and CM
RCM
INDC Reports
BULLETIN
APID
CRP
3 Completed
3 Active
1 Approved 2010
1 Tentative 2011

7. IFRC A+M Subcommittee http://www-amdis.iaea.org/IFRC
Members approved by the IFRC (International Fusion Research Council)
Meets biennially
Provides expert advice on important topics in fusion
Suggests topics for CRPs, TMs and CMs
Provides informal advice between meetings
Membership list and summary report of meetings on A+M home page

8. CRP: Coordinated Research Project http://www-amdis.iaea.org/CRP
CRPs are the main mechanism by which the AMD Unit encourages new research
Joint research on A+M/PMI topic for fusion:
Representatives from 10 to 15 institutes world-wide
Duration 3-4 years; 3 Research Coordination Meetings
Objectives:
Generation, compilation and evaluation of data
Establishment of databases
Development of new techniques
Data and results:
Journal publications
Final reports in “Atomic and Plasma-Material Interaction Data for Fusion” (APID)
Numerical data in ALADDIN
Looking forward to results in Knowledge Base

9. Past, Present and Future CRPs
: Tritium Inventory in Fusion Reactors
: Atomic and Molecular Data for Plasma Modelling
: Atomic Data for Heavy Element Impurities in Fusion Reactors
: Data for Surface Composition Dynamics Relevant to Erosion Processes
: Characterization of Size, Composition and Origins of Dust in Fusion Devices
: Light Element Atom, Molecule and Radical Behaviour in the Divertor and Edge Plasma Regions
: Spectroscopic and Collisional Data for W from 1 eV to 20 keV
(tentative): Data for kinetic modelling of molecules of H and He and their isotopes in fusion plasma
(tentative): Erosion and tritium retention for beryllium plasma-facing materials.
(tentative) Plasma-wall interaction of tungsten and its alloys in fusion devices.
(More tentative) Data for kinetic modelling of hydrocarbon ions in fusion plasma

10. Meetings http://www-amdis.iaea.org/meetings
Technical Meetings (TMs)
of experts with a broad spectrum of expertise to provide advice regarding either general policy and programme orientation questions, or on specific technical issues from A+M Data Units' activity
Consultants' Meetings (CMs)
of experts to obtain advice or perform a specific task related to a particular database, or part of it
Research Coordination Meetings (RCMs)
are meetings of the Principal Scientific Investigators of research groups participating in an IAEA Coordinated Research Projects

11. Meetings in 2010
CM on "XML Schema for Atomic and Molecular Data“(24-26 March 2010, NIFS)
TM of the 17th IFRC Sub-committee on “Atomic and Molecular Data for Fusion Research” (27-28 April 2010)
2nd RCM on "Characterization of size, composition and origins of dust in fusion devices“ (21-23 June 2010)
3rd RCM on "Data for Surface Composition Dynamics Relevant to Erosion Processes“ (13-15 September 2010)
TM on "International Code Centres Network“ (27-28 September 2010)
1st RCM on "Spectroscopic and Collisional Data for Tungsten from 1 eV to 20 keV" (4th quarter 2010)
CM/TM on “Assessment of Needs and Priorities for Atomic and Molecular Data for Fusion Devices” (Fall 2010, to prepare next CRP proposal)

12. Workshop on A+M Data for fusion Energy Research ICTP Trieste, 20-30 April 2009
Purpose: To train potential new researchers in fusion energy in the basics of atomic, molecular and plasma-material interaction data.
Participants:
25 students from 10 IAEA Member States
8 lectures:
Heavy Particle Collision Processes
Molecular Processes in Plasmas
Plasma-Wall Interaction in Magnetic Fusion
Plasma Surface Interaction and Edge Physics
Calculation of Atomic Data for Plasma Modeling
The Use of Atomic Data in Collisional-Radiative Modelling
Codeposition and Plasma Interaction with Codeposited Materials
AM/PSI Web Databases and Data Exchange

13. Publications http://www-amdis.iaea.org/publications/
IAEA-INDC(NDS) Reports
Reports are published for every meeting and Consultant’s visit
International Bulletin on Atomic and Molecular Data for Fusion
Bibliographic Information on Atomic, Molecular and Plasma-Surface Interaction Data
Published once a year
Volume 67, December 2008
Volume 68, December 2009
Atomic and Plasma-Material Interaction data for Fusion (APID Series)
Data and papers related to results produced by CRPs and Consultants groups
Edition in preparation
Volume 15: CRP on “Tritium Inventory in Fusion Machines”
Volume 16: CRP on “Atomic and Molecular Data for Plasma Modelling”
Volume 17: CRP on “Atomic Data For Heavy Element Impurities in Fusion Reactors

14. Computing facilities : http://www-amdis.iaea.org
Until 2002, Server IBM, AIX
2003
All AMD Unit applications moved to amdu1(Compaq proliant, Redhat Linux)
2004
amdu1 under NDS (Nuclear Data Services) System development unit administration (in the NDS computer room)
2006
amdu1: NDS web server (moved to the IAEA MTIT computer room)
2009
new server for amdu1 (shared with Nuclear Data Services)
Compaq DL380G5
2 x Quad core Intel Xeon 3 GHz
64-bit Machine
16 Gb Memory and 584 GB Hard Disk (180 GB for AMD)
HD RAID5 Architecture / Redhat Enterprise Linux

15. IAEA AMD Unit Home Page http://www-amdis.iaea.org

16. AMDIS Access Statistics

17. Data Centre Network (DCN) http://www-amdis.iaea.org/DCN
The DCN includes 12 national data centres:
ADAS, H. Summers, UK (joined in 2009)
CFADC, ORNL, D. R. Schultz, USA
CRAAMD, Jun Yan, China
ENEA, G. Mazzitelli, Italy
GAPHYOR, LPGP, K. Katsonis, France
IAEA, Atomic and Molecular Data Unit, B. J. Braams, Austria
JAEA, T. Nakano, Japan
KAERI, Y. Rhee, Korea
Kurchatov Institute, Yu. Martynenko, Russia
Max-Planck-Institut fur Plasmaphysik, W. Eckstein, Germany
NIFS, I. Murakami, Japan
NIST, W. Wiese, USA
Terms of Reference:
Domain : atomic and molecular (A+M), particle surface interaction (PSI) and bulk material properties (plasma-material interaction - PMI) data for fusion and other applications.
Established Program: Collection, Dissemination, Critical assessment (evaluation) and generation of A+M, PSI (PMI) data

18. The 20th DCN Meeting 2009
All data centres presented progress reports on their activities in A+M data for fusion in the period October 2007 – August :
data compilation, evaluation and generation, web developments, publications
Observer presentations
ITER representative : requirements for modeling ITER and the main new data needs
Clark: IAEA Code Centre Network
Ralchenko: XSAMS: (XML Schema for AM/PSI Data Exchange)
The long-term Priorities in A+M and PMI Data Needs for Fusion Energy research were reviewed.
The importance of data evaluation (accuracy, uncertainties) and traceability was emphasized over and over.
The DCN supports the development of XSAMS (XML Schema for Atoms, Molecules and Solids) as a reliable and convenient tool for AM/PMI data exchange and many of the data centres are ready to use.
GENIE continually evolves to search new available databases on the web. The scope of GENIE should be enlarged to more processes and to molecular data.

19. Priorities in AM/PSI Data Compilation, Evaluation, Generation and Exchange for Fusion
Atomic and Molecular Data
Spectroscopic data
Collisional data for plasma edge studies
Collisional data for neutral particle beam heating
Collisional processes related to radiative plasma: core and edge region
Plasma-Material Interactions
Erosion
Hydrogen isotope and reflection, retention and release in fusion materials and co-deposited layers
Molecular balance on surfaces
Material Properties

20. Coordinated Research Projects on Data Needs Data Collection http://www-amdis.iaea.org/CRP
Atomic and Molecular data
Focus on the plasma edge and divertor regions
H2 and its isotopes, impurity plasma edge molecules and hydrocarbons
CRP on “Atomic Data for Heavy Element Impurities in Fusion Reactors” ( )
CRP on “Atomic and Molecular Data for Plasma Modelling” ( )
CRP on "Light Element Atom, Molecule and Radical Behaviour in the Divertor and Edge Plasma Regions" ( )
CRP “Spectroscopic and Collisional Data for Tungsten from 1 eV to 20 keV”( )
Plasma-Material Interactions
Erosion: Be, C, W and mixed materials
CRP “Data for Surface Composition Dynamics Relevant to Erosion Processes” ( )
Material Properties
Data for dust formation from C, Be and W
Data collection and generation are needed, but difficult to address within CRPs and DCN
CRP on “Characterization of Size, Composition and Origins of Dust in Fusion Devices” ( )

21. ALADDIN: Numerical Database Data Dissemination http://www-amdis. iaea
Atomic and Molecular Collisional Database
Heavy Particle Collisions / Electron Collisions / Photon Collisions
Search by Reactants, Products, Process, Data Types, Authors, Publication
Specification by Predrag Krstic and Yuri Ralchenko, August 2005
Plasma Surface Interaction Database
Reflection / Sputtering / Radiation Enhanced Sublimation / Penetration
Search by Projectile, Surface, Chemical Component, Data Type, Author, Publication
Specification by Predrag Krstic, Fred Meyer, Denis Humbert, June 2007
Data developed through CRPs, TMs and CMs recommended by IFRC A+M
List of Publications (
Database searchable through GENIE
ALADDIN system developed by R. Hulse adopted by the A+M Unit in 1988 is now replaced by PostgreSQL database but the name is kept.

22. ALADDIN PSI Database

23. AMBDAS:Bibliographic database Data Dissemination http://www-amdis.iaea.org/AMBDAS
Data Source
Spectroscopic data from NIST (Many Many Thanks to A. Kramida & J. Fuhr)
Collisional data from ORNL
Atomic, Molecular and Plasma-Surface Interaction Data entries relevant to fusion
Published in the International Bulletins #67 and #68 (in press)
Version 3.1 (April 2010)
Original Work of Yuri Ralchenko
Search by Reactants, Process, Authors, Keywords, Year
Results with Author, Title, Reference and DOI (Digital Object Identifier) Link
CrossRef Query ( at $500 / year fee
Out of reference data, data are linked to the full text of the electronic journal and 5115 data are linked to the abstract by the DOI link.
All data in the International Bulletin available on Atomic and Molecular Data for Fusion through AMBDAS

24. AMBDAS Screen Shot

25. OPEN-ADAS Data Dissemination http://open.adas.ac.uk/
ADAS is an interconnected set of computer codes and data collections for modelling:
Radiating properties of ions and atoms in plasmas
Analysis and interpretation of spectral measurements
Data Scope : fusion and astrophysical application
OPEN-ADAS is a free web access to ADAS data
A joint development between the ADAS Project and the IAEA to provide extensive access to fundamental and derived atomic data for fusion from the ADAS project and its related databases.
Registration is required but the access is cost free
Presentation of Alan Whiteford to the DCN meeting
124 registered users (89 from non-ADAS sites) as of 01/08/09

26. GENIE Data Exchange & Dissemination http://www-amdis.iaea.org/GENIE
Web search engine for atomic data
version 2.3, September 2007
Radiative properties – search on 8 databases
Collisional databases – search on 4 databases
Future Upgrades
OPEN-ADAS
SPECT-W3
Extensions
more processes
molecular data
link to bibliographical data
Log Statistics : Automatically generated at the beginning of each month and sent to IFRC and DCN members
Developed by Yuri Ralchenko and Denis Humbert

27. GENIE Log Statistics

28. XSAMS: XML Schema for A+M/PSI Data Data Exchange http://www-amdis.iaea.org/xsams
Project initiated in October 2003 during the DCN meeting
Working group composed of NIST, ORNL, IAEA, Observatoire Paris-Meudon
2008: collaboration from Russia: Russian Federal Nuclear Centre (VNIITF)
2009: VAMDC (Virtual Atomic and Molecular Data Centre, July 2009)
Consultants’ Meeting on XSAMS:
15-16 May 2008 in Vienna
26-27 August 2008 in Vienna
23-24 October 2008 in China before ICAMDATA
10-11 September 2009 in Vienna
24-26 March 2010 in NIFS, Japan
Recommendation of IFRC Meeting, April 2008
ICAMDATA, October 2008, China
DCN meeting, Vienna, September 2009, presentation of results by Yu. Ralchenko
Release of XSAMS version 0.1, 22 September 2009

29. Code Centre Network http://www-amdis.iaea.org/CCN
Joint effort to gather and provide access to any information relevant for modellers in fusion plasma science
Purpose
To provide solutions to anyone willing AM/PSI data which can not be easily accessed on the web or which simply do not exist.
Tools
Online computing
Downloadable codes
Direct contacts with the CCN for any expertise
DAFF
Discussion/distribution mailing list

30. The Code Network Centres
CCC & RCCC, Curtin University, Australia, Igor Bray
CR Model, Kitasato University, Japan, F. Koike
MELDF*-TCAM, QUAN, EIKON, CTMC, Universidad Autonoma de Madrid, Spain, Ismanuel Rabadan
CDW and VPN, University P. & M. Curie, France, Alain Dubois; Centro Atomico Bariloche CNEA, Argentina, P.D. Fainstein
Molecular cross Sections, SI calculations, University of Bari, Italy, Mario Capitelli
CR Models, Kurchatov Institute, Russian Federation, Alexander Kukushkin
ATOM, ATOM-AKM, GKU, Lebedev Institute, Russian Federation, L. Vainshtein
HYDKIN, Forschungszentrum Juelich, Germany, Detlev Reiter
MCHF, GRASP2K, FLYCHK, NOMAD,, National Institure for Standards and Technology, USA, Yuri Ralchenko
DEGAS databases, Princeton Plasma Physics Laboratory, USA, D. Stotler
LANL Codes, Los Alamos National Laboratory, USA, J. Abdallah, Jr.
AMD Services, International Atomic Energy Agency, H. Chung

31. IAEA Online Calculation Capabilities
Average Approximation
J. Peek provided code for electron impact excitation of ions
An interface was written to allow users to select any ion and configuration and calculate cross sections in real time
Heavy particle collisions
A. Dubois, JP Hansen and P. Vainstein provided code for calculation of cross sections for excitation, ionization and charge exchange for bare nucleus on hydrogenic target
An interface was written to allow experienced user to input parameters (Registration required, login added)
Effective Ionization/Recombination Rates
Results from collisional radiative calculations of plasmas are available, as carried out with the Los Alamos modeling codes
Level population distributions and Radiative Power rates are obtained.

32. Interface to Remote Online Capabilities
LANL
An interface to run several Los Alamos atomic physics codes to calculate atomic structure and electron impact excitation and ionization cross sections (fine structure levels and configuration average)
Complete data sets of for Argon, Chlorine and Silicon atoms (~ 2GB)
CRP for "Atomic Data For Heavy Element Impurities in Fusion Reactors"
Level energies and statistical weights of fine-structure levels of the ground and excited configurations
Oscillator strengths and electron-impact excitation cross-sections, photo-ionization and electron-impact ionization cross-sections
FLYCHK
An interface to run a Collisional-Radiative code FLYCHK at NIST to calculate ionization distributions and spectral properties of elements from H to Au.
Average Charge State of elements from Hydrogen to Gold in a wide range of plasma conditions of 0.5 eV ≤ Te ≤ 100 keV and cm-3 ≤ Ne ≤ 1024cm-3.

33. Knowledge Base for AM/PSI Data for Fusion http://www-amdis.iaea.org/w
Background: Limitations on numerical and bibliographic databases in data collection and dissemination
Modeling requires an extensive set of data
Size matters : LANL data (~ 2GB)
Lack of data description
Need a centralized location for data
Utilization of an advanced IT development
Organization
Use of Wiki pages --- AMDU in a coordinator role
Central location – Direct Data Storage or Link to data sources
Voluntary Content Contribution and Peer Review
More detailed information on Data and its Applications
Closer Community Network

34. Knowledge Base for AM/PSI Data for Fusion http://www-amdis.iaea.org/w

35. Conclusions IAEA AMD Unit Organization
Coordinated Research Projects (CRP)
Meetings and Workshops
Publications
Data Centre Network (DCN) Activities
Code Centre Network (CCN) Activities
Knowledge Base for A+M/PSI data for fusion
IAEA AMD Unit:
Unit Head: Bastiaan Johan Braams
Atomic Physicist: Hyun-Kyung Chung
Database Clerk: Khalid Shiek