Lecture 3 Numerical Data
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1 Atomic, molecular and particle-surface interaction web databases and data exchange Lecture 3 Numerical Data ICTP Workshop on Atomic and Molecular Data for Fusion Energy Research Trieste, April 2009 Denis Humbert
2 Content 1. Atomic and Molecular Data Unit of the IAEA 2. Bibliographic data 3. Numerical data Data quality Data centres Web numerical databases ALADDIN A search engine: GENIE Web calculation tools 4. Data exchange
3 Numerical Data for Fusion Energy Research Data Centres with on line numerical data NIST CAMDB NIFS IAEA KAERI OPEN-ADAS Astrophysics web sites Other web sites
4 Database definition Origin: computer science, but broadened to popular use even to non-electronic data collections. Possible definition: database is a collection of records stored in a computer in a systematic way, so that a computer program can consult it to answer questions A database implies: Schema: definition of the different objects (tables and relations between tables) Database model: the relational model is the most common one Database management system (DBMS) to manage and query the data.
5 Quality Assurance Traceability: source of the reference, how, where and when Type of publication: refereed paper, lab report Year of publication / production Nature of the organisation originally reporting the data, authors Nature of the data provider: data centre, research lab A system for error reporting on the part of users Evaluated data, recommended data from a well-know organisation Accuracy, error bars Type of data: raw data (tables), fitting function, interpolation Nature of the method used Experimental / theoretical / compilation Detailed information on the method: what theory, what code, what experiment and diagnostic
6 Data Quality: a traceability example Radiative transitions of Ar III 4s-4p Evaluation of ~ 70 levels Data sources: CbA: Coulomb Approximation NIST CATS code GRASP code comparison of the transition probabilities
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8 Ar III 4s-4p transitions
9 Ar III 4s-4p transitions, contd.
10 Ar III 4s-4p transitions, contd. i levels j CbA NIST A ij GRASP CATS log CbA log CATS log GRASP log GRASP 2 P 1/2 1 D 2 1 P D 2 1 F D 2 1 D D 5/2 3 D D D F 3 3 D 1 3 D D 3 3 D NIST ASD
11 NIST Traceability Sources 367. J. C. Boyce, Phys. Rev. 48, 396 (1935) 373. T. L. De Bruin, Zeeman Verhandelingen, (The Hague, 1935) p T. L. De Bruin, Proc. Roy. Acad. Amsterdam 36, 727 (1933) 375. T. L. De Bruin, Proc. Roy. Acad. Amsterdam 40, 339 (1937) Methods ca. Coulomb approximation ls. The transition probability for this line was calculated from the multiplet value assuming a pure LS-coupling
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13 Spectroscopic Data Atoms and Molecules Properties Atomic Spectrocopy: waves lengths, energy levels, transition probabilities GENIE ASD, NIST, Atomic spectra SPECTR-W 3 Kurucz's CD-ROM Atomic Line List v TOPbase and TIPbase Kelly Atomic Line Database MCHF/MCDHF Collection CAMDB Molecular spectroscopy NIST Molecular Spectra Db CDMS: NIST Chemistry Webbook Finding Chemical Spectra and Spectral Data, University of Texas, Austin HITRAN: ftp download free of charge, registration required Ionization potentials, CAMDB
14 Collisional Data IAEA ALADDIN Atomic and Molecular Data, NIST CAMDB Electron impact ionization, excitation Dielectronic recombination Photon ionization, auto ionization Ion molecules collisions AMDIS NIFS Rate coefficients, cross sections Atomic data: excitation, ionization, recombination Molecular data KAERI, total and differential cross sections by electron impact OPEN-ADAS Kyoto Univ. Charge exchange cross sections Ion-atom and ion-molecule collisions BASECOL
15 Particle Surface Interactions IAEA ALADDIN NIFS AMDIS, TRIM.SP data from W. Eckstein
16 ALADDIN Domain Atomic and molecular collisions (8500 data) Particle surface interactions (2600 data) Search criteria (atomic and molecular data) process and category of processes 1 or 2 reactants, including possible ionization and quantum state 1 product, including possible ionization and quantum state data quantity: cross sections, rate coefficients differential cross sections data type: experimental, theoretical, derived data accuracy Bibliography: publication, author, date
17 ALADDIN Atomic and Molecular Data Surface Interactions Process selection Ionisation, excitation, dissociation Selection / Filtering Reactants, Process, date, publication Filtering Number of related data Data output selection Units selection Numerical data and graphs Units conversion
18 OPEN-ADAS 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 Database scope: data for fusion and astrophysical application ADAS accessible to members (fee), not WWW access OPEN-ADAS Free WWW access to ADAS data
19 Search Engine
20
21 GENIE General Internet Search Engine Spectroscopic data Oscillator strengths, transition probabilities and energy levels 8 databases Electronic Collisions Electronic ionisation, excitation and dielectronic recombination cross-sections and rate coefficients 4 databases (+1 with OPEN-ADAS in test)
22 Excitation, Ionization and DR Cross Sections NIFS AMDIS curl layer IAEA ALADDIN GENIE perl NIST electron-impact cross sections CAMDB Collisions Processes OPEN ADAS USER
23 Web calculation tools IAEA Cross sections of bare nuclei on hydrogenic ions: Average approximation for electron impact excitation of atomic ions: Results from collisional radiative calculations of plasmas are available, as carried out with the Los Alamos modeling codes: LANL Los Alamos atomic physics codes: an interface is available to run several Los Alamos atomic physics codes to calculate atomic structure and electron impact excitation, as well as ionization processes
24 Conclusion Available data AM Spectroscopy AM Collisions Particle surface interactions Atoms xxx xx x Molecules x x Need for better data access and data exchange Development of new web calculation tools Search engines for AM/PSI data Development of new standards?
25 Exercises 1. Using NIST ASD, find the major oxygen atomic lines in the range of 150 to 230 nm. Compare with your results obtained using the LANL code. 2. Using GENIE, htpp://www-amdis.iaea.org/genie, find the cross sections for the 1s 2 1s2p 1 P transition in C +4
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