1. 
 Bengtsson, Peter, et al.
(författare)

Energy structure and transition rates in the Nelike sequence from relativistic CI calculations
 2012

Ingår i: Europhysics Conference Abstracts.  European Physical Society.  2914771754 ; :36C

Annan publikation (populärvet., debatt m.m.)abstract
 Atomic data are important in astrophysical applications and transition rates can be used in the determination of element abundances and plasma diagnostics. To provide for the extensive data needs a number of general computer codes such as SUPERSTRUCTURE, CIV3, and ATSP2K have been developed. As an alternative to these codes, which all rely on the BreitPauli approximation, the fully relativistic GRASP2K code can be used. GRASP2K is based on the multiconfiguration DiracHartreeFock method and implements a biorthogonal transformation method that permits initial and final states in a transition array to be optimized separately, which, in many cases, leads to more accurate values of the resulting rates. The GRASP2K package also contains modules to compute diagonal and offdiagonal hyperfine interaction constants, isotope shifts, Land´e gJ factors, and splittings of magnetic substate in intermediate and strong magnetic fields. In this work, GRASP2K has been applied to provide highly accurate spectroscopic data for ions in the Nelike sequence between Mg III and Kr XXVII. Valence, corevalence, and corecore correlation effects were accounted for through SDMR expansions to increasing sets of active orbitals. In Mg III, Al IV, Si V, P VI, S VII, and Ar IX, for which experimental energies are known to high accuracy, the mean error in the calculated energies is only 0.011%. For ions with no available experimental energy levels the calculated values should be most valuable in various applications. The high accuracy of the calculated energies makes it possible, in some cases, to to point out experimental values that are in error. Babushkin (length) and Coulomb (velocity) forms of transition rates are computed and agree to within a few percent for the majority of the allowed transitions. Computed lifetimes for states belonging to the 2p33s and 2p53d configurations are in good agreement with values from beamfoil measurements as well as from accurate MCHF BreitPauli calculations.


2. 
 Bieron, Jacek, et al.
(författare)

Computational Atomic Structure
 2012

Ingår i: Program and Abstracts : Eighth International Conference on Atomic and Molecular Data and Their Applications: ICAMDATA 8.

Annan publikation (populärvet., debatt m.m.)abstract
 There is an increasing demand for accurate atomic data due to advancements in experimental techniques and investments in large scale research facilities. In astrophysics the quality and resolution of solar and stellar spectra has so improved that the accuracy of atomic data is frequently a limiting factor in the interpretation. Accurate atomic data are also required in plasma physics and in other emerging areas such as laser spectroscopy on isotope separators, Xray lithography, and lighting research. The needs include accurate transition energies, ﬁne and hyperﬁne structures, isotope shifts as well as parameters related to interaction with external magnetic ﬁelds. Also there is a constant need for transition rates between excited states. Data are needed for a wide range of elements and ionization stages. To meet the demands for accurate atomic data the COMPutational Atomic Structure (COMPAS) group has been formed. The group is involved in developing state of the art computer codes for atomic calculations in the nonrelativistic scheme with relativistic corrections in the BreitPauli approximation [1] as well as in the fully relativistic domain. Here we describe new developments of the GRASP2K relativistic atomic structure code [2, 3]. We present results for a number of systems and properties to illustrate the potential and restriction of computational atomic structure. Among the properties are hyperﬁne structures and hyperﬁne quenched rates, Zeeman splittings in intermediate ﬁelds, isotope shifts and transition rates [4]. We also discuss plans for future code developments.


3. 
 Froese Fischer, Charlotte, et al.
(författare)

Configuration interaction with separately optimized pair correlation functions
 2010

Annan publikation (populärvet., debatt m.m.)abstract
 Variational methods produce oneelectron radial functions that minimize the total energy of the system. Independent pair correlation functions (PCFs) designed to represent a specific correlation effect – valence, corevalence, or corecore – can be obtained from multiconfiguration HartreeFock (MCHF) or DiracHartreeFock (MCDHF) calculations [1,2]. These separately optimized and nonorthogonal PCFs may then be coupled by solving the associated generalized eigenproblem. In the present study, the Hamiltonian and overlap matrix elements are evaluated through biorthonormal orbital transformations and efficient countertransformation of the configuration interaction eigenvectors [3]. The ground state of Be atom has been thoroughly tested by this method for various computational strategies and correlation models. It has been shown that the energy convergence is faster than with the usual SDMCHF method of optimizing a single, orthonormal, oneelectron orbital basis spanning the complete configuration space. Beryllium is a small system for which basis saturation can be achieved through complete active space MCHF expansions. But for larger systems describing electron correlation in all space by optimizing a common orthonormal set becomes hopeless whereas the calculation of additional PCFs is straight forward. Our independent optimization scheme, raises many questions related in the choice of the zeroorder model to be used when building the interaction matrix. The present study is the first step in the current development of the extension of the atsp2K and grasp2K packages [1,2] that will adopt the biorthonormal treatment for energies, isotope shifts, hyperfine structures and transition probabilities.


4. 
 Gaigalas, Gediminas, et al.
(författare)

Energies for States of the 2s22p5 and 2s2p6 in Fluorinelike Ions Between Si VI and W LXVI
 2012

Ingår i: Program and Abstracts : Eighth International Conference on Atomic and Molecular Data and Their Applications: ICAMDATA 8.

Annan publikation (populärvet., debatt m.m.)abstract
 The experimental energy levels and computed energies from the largest RCI calculations including QED corrections are displayed in Table 1. The computed energies agree very well with experimental values. Starting from Si VI the energy differences rapidly goes down to a few hundred cm−1 , which corresponds to an error of around 0.02 %. From Sr XXX to Sn XLII experimental energies are given with error bars between 1000 and 2000 cm−1 . The calculated values are within the stated experimental error bars except for Cd XL and Sn XLII. The reason for the difference in these two ions is not known. Experimental data for ions from Sb XLIII to Ta LXV are not available. For the W LXVI ion, the differences between theoretical and experimental transition energies are a few thousand cm−1 . As discussed by Kramida [1] the total uncertainties of the measured energies in W LXVI were dominated by the calibration uncertainties and varied in the range 1.0  2.3 eV, which translates to 8000  20000 cm−1 . Based on the comparison between theory and experiment for the lighter ions as well as for W LXVI we estimate that the errors in the calculated transition energies for ions in the range Sb XLIII  Ta LXV, for which no experimental data are available, are less than 0.08 %.


5. 
 Jönsson, Per, et al.
(författare)

Accurate Transition Probabilities from Largescale Multiconfiguration Calculations
 2012

Ingår i: Program and Abstracts : Eighth International Conference on Atomic and Molecular Data and Their Applications: ICAMDATA 8.

Annan publikation (populärvet., debatt m.m.)abstract
 The quality and resolution of solar, stellar, and other types of plasma observations, has so improved that the accuracy of atomic data is frequently a limiting factor in the interpretation of these new observations. An obvious need is for accurate transition probabilities. Laboratory measurements, e.g. using ion/traps, beamfoil or laser techniques, have been performed for isolated transitions and atoms, but no systematic laboratory study exists or is in progress. Instead the bulk of these atomic data must be calculated. Multiconﬁguration methods, either nonrelativistic with BreitPauli corrections (MCHF+BP) or fully relativistic (MCDHF), are useful to this end. The main advantage of multiconﬁguration methods is that they are readily applicable to excited and openshell systems, including open fshells, across the whole periodic table, thus allowing for mass production of atomic data. The accuracy of these calculations depends on the complexity of the shell structure and on the underlying model for describing electron correlation. By systematically increasing the number of basis functions in largescale calculations, as well as exploring different models for electron correlation, it is often possible to provide both transition energies and transition probabilities with some error estimate. The success of the calculations also depends on available computer software. In this talk we will describe a collaborative effort to continue the important and acclaimed work of Prof. Charlotte Froese Fischer and to develop stateoftheart multiconﬁguration codes. In the latest versions of the nonrelativistic (ATSP2K) and relativistic (GRASP2K) multiconﬁguration codes angular integration is performed using second quantization in the coupled tensorial form, angular momentum theory in three spaces (orbital, spin and quasispin), and a generalized graphical technique that allows open fshells. In addition it is possible to transform results given in the relativistic j jcoupling to the more useful LSJcoupling. Biorthogonal transformation techniques are implemented and initial and ﬁnal states in a transition can be separately optimized. The main parts of the codes are also adapted for parallel execution using MPI. Results from recent largescale calculations using these codes will be presented for systems of different complexity. Of special interest are spectrum calculations, where all states up to a certain level are computed at the same time. Finally, we look at new computational developments that allow basis functions in multiconﬁguration methods to be built on several independent and nonorthogonal sets of oneelectron orbitals. Initial calculations indicate that the increased ﬂexibility of the orbital sets allows transition energies, as well as other atomic properties, to be predicted to a much higher accuracy than before.


6. 
 Jönsson, Per, et al.
(författare)

Atomic Structure Calculations with Spectroscopic Accuracy – Implications for Laboratory Work
 2014

Ingår i: Ninth International Conference on Atomic and Molecular Data and Their Applications: book of abstracts.

Annan publikation (populärvet., debatt m.m.)abstract
 The observation of atomic spectra constitutes an important tool for diagnostics of astrophysical plasmas, and there is a boom of activity involving several new and planned multibilliondollar telescopes. However, to correctly interpret observed spectra, the atomic lines must be known and identified from laboratory work. Laboratory work is hard and timeconsuming, and present efforts do not in any way match the needs for data, partly due to lack of funding [1] and partly due to experimental limitations. One goal of atomic structure calculations is to provide energy differences with ”spectroscopic accuracy” to aid laboratory work. Using highly accurate calculated energy differences it should be possible to directly validate or rule out experimental energy level and line identifications. New and efficient methods for solving the Diracequation for many electron systems, together with today’s fast computers, indeed make it possible to perform calculations with spectroscopic accuracy for ions of medium complexity. We give a number of examples of calculations based on the relativistic configuration interaction (RCI) method in B, C, N, O, and Nelike systems, where energies levels far up in the spectrum have been predicted with uncertainties of 0.05 % or less [2,3,4]. Depending on the spectral range, these uncertainties are in many cases close to what can be experimentally obtained. The above mentioned calculations reveal that many experimental energy levels given in the literature and in data bases are wrong and based on misidentifications. We finally show how the accuracy of atomic structure calculations can be further improved, and results extended to more complex systems, by using the novel partitioned configuration function interaction (PCFI) method [5]. Some practical consequences of the recent advances in computational methodology for laboratory work are discussed.


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9. 
 Jönsson, Per, et al.
(författare)

The ATSP2K and GRASP2K Multiconfiguration Atomic Structure Program Packages
 2013

Ingår i: Book of abstracts.  Institute of Modern Physics, Chinese Academy of Sciences.

Annan publikation (populärvet., debatt m.m.)abstract
 Synopsis The ATSP2K and GRASP2K program packages for large scale atomic calculations are presented. A number of applications are given to illustrate the potential and restriction of the packages.


10. 
 Jönsson, Per, et al.
(författare)

The Computational Atomic Structure Group – Code Development and Available Resources
 2014

Ingår i: Ninth International Conference on Atomic and Molecular Data and Their Applications: book of abstracts.

Annan publikation (populärvet., debatt m.m.)abstract
 There is an increasing demand for accurate atomic data due to advancements in experimental techniques and investments in large scale research facilities. In astrophysics the quality and resolution of solar and stellar spectra has so improved that the accuracy of atomic data is frequently a limiting factor in the interpretation. Accurate atomic data are also required in plasma physics and in other emerging areas such as laser spectroscopy on isotope separators, Xray lithography, and lighting research. The needs include accurate transition energies, fine and hyperfine structures, mass and field shifts as well as parameters related to interaction with external magnetic fields. Also there is a constant need for transition rates of different multipolarities between excited states. Data are needed for a wide range of elements and ionization stages. To meet the demands for accurate atomic data the COMPutational Atomic Structure (COMPAS) group has been formed. The group is involved in developing state of the art computer codes for atomic structure calculations in the nonrelativistic scheme with relativistic corrections in the BreitPauli approximation [1] as well as in the fully relativistic domain. Here we describe new developments of the GRASP2K relativistic atomic structure code [2,3]. We present results for a number of systems and properties to illustrate the potential and restriction of modern computational atomic structure. Among the properties are transition rates, hyperfine and magnetically induced rates, energy structure, and isotope shifts. We also discuss current code developments and plans for future work. The codes developed by the COMPAS group, along with detailed user manuals, are freely available at http://ddwap.mah.se/tsjoek/compas/ .

