Special Issue "Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities"
A special issue of Atoms (ISSN 2218-2004).
Deadline for manuscript submissions: 31 December 2013
Dr. Alexander Kramida
Atomic Spectroscopy Group, Quantum Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA
Phone: +1 301-975-8074
Interests: evaluation of energy levels, wavelengths, and transition probabilities in the spectra of beryllium and neon and spectra of all stages of ionization of tungsten
Dr. Hyun-Kyung Chung
International Atomic Energy Agency, Atomic and Molecular Data Unit, Nuclear Data Section, P.O. Box 100, A-1400 Vienna, Austria
Phone: +43 1 2600 21729
Fax: +43 1 26007
Interests: atomic, molecular and plasma-surface interaction data for fusion applications; atomic processes in plasmas; non-LTE kinetics in plasmas; radiative properties of hot dense matter; plasma spectroscopy modeling
There exist several codes in the atomic physics community to generate atomic structure and transition probabilities freely and readily distributed to researchers outside atomic physics community, in plasma, astrophysical or nuclear physics communities. Users take these atomic physics codes to generate the necessary atomic data or modify the codes for their own applications. However, there has been very little effort to validate and verify the data sets generated by non-expert users.
In a recent IAEA meeting, researchers who develop the atomic physics codes met to discuss procedures to validate data sets generated by these distributed atomic physics codes. They agreed to implement and document the procedures to insure and validate code-generated data for non-experts in their codes.
This special issue aims to document each code’s approach and procedure to critically assess the uncertainties of theoretical atomic data. It will have a broad impact, not only for the atomic physics community, but also for other communities interested in high quality atomic data.
Prof. Dr. Per Jönsson
Dr. Alexander Kramida
Dr. Hyun-Kyung Chung
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Atoms is an international peer-reviewed Open Access quarterly journal published by MDPI.
- atomic structure
- atomic transition probabilities
- data validation
- critical assessment of theoretical atomic data
- atomic code development
- atomic code validation
- uncertainties of atomic data
Editorial: Special Issue on Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities
Atoms 2013, 1(2), 13; doi:10.3390/atoms1020013
Received: 19 June 2013 / Accepted: 20 June 2013 / Published: 21 June 2013| Download PDF Full-text (83 KB) | Download XML Full-text
Editorial: Notes on Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities
Atoms 2013, 1(3), 14-16; doi:10.3390/atoms1030014
Received: 29 July 2013 / Accepted: 29 July 2013 / Published: 8 August 2013| Download PDF Full-text (154 KB) | Download XML Full-text
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
Article: AtomPy: an open atomic-data curation environment for astrophysical applications
Author: Claudio Mendoza, Josiah S. Boswell, David C. Ajoku and Manuel A. Bautista*
Affiliation: Western Michigan University, 1903 W Michigan Ave., Kalamazoo, MI 49008, USA
Abstract: We present a cloud-computing environment based on Google-Drive spreadsheets and Pandas (Python Data Analysis Library) DataFrames to promote community-driven curation of atomic data for astrophysical applications. The atomic model for each ionic species is contained in a multi-sheet Google-Drive workbook, tabulating representative sets of energy levels, A-values and electron impact effective collision strengths from different sources. Relevant issues it intends to address are: (i) data quality by allowing open access to both data producers and users in order to attain completeness, accuracy, consistency, provenance and currentness; (ii) comparisons of different data sets to facilitate accuracy assessment; (iii) downloading to local data structures (i.e. Pandas DataFrames) for further manipulation and analysis by prospective astrophysical users; and (iv) data preservation by avoiding the discard of outdated sets. Data processing workflows are implemented by means of IPython Notebooks, and collaborative software developments are encouraged and managed through the GitHub social network. The facilities of AtomPy are illustrated with the critical assessment of the transition probabilities for ions with atomic number Z greater than or equal to 10.
Article: Assessing uncertainties of theoretical atomic transition probabilities with Monte-Carlo random trials
Author: Alexander Kramida
Affiliation: National Institute of Standards and Technology, Gaithersburg, Maryland, 20899, USA
Abstract: This paper suggests a method of evaluation of uncertainties in calculated transition probabilities by randomly varying input parameters of an atomic code and comparing the results. A control code has been written to randomly vary the input parameters with a normal statistical distribution around initial values with a certain standard deviation. For this particular implementation, Cowan’s suite of atomic codes [R.D. Cowan, The Theory of Atomic Structure and Spectra, Berkeley, CA: University of California Press, 1981] was used to calculate radiative rates of magnetic-dipole and electric-quadrupole transitions within the ground configuration of titanium-like iron, Fe V. The Slater parameters used in the calculations were adjusted to fit experimental energy levels with Cowan’s least-squares fitting program RCE. The standard deviations of the fitted parameters were used as input of the control code providing the widths of random trials for these parameters. Propagation of errors through the matrix diagonalization and summation of basis state expansions leads to significant variations in the resulting transition rates. These variations vastly differ in their magnitude for different transitions, depending on their sensitivity to errors in parameters. With this method, the rate uncertainty can be individually assessed for each calculated transition.
Last update: 5 December 2013