Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adzs_v1_0.tar.gz(287 Kbytes)|
|Manuscript Title: HFSZEEMAN A program for computing weak and intermediate field fine and hyperfine structure Zeeman splittings from MCDHF wave functions|
|Authors: Martin Andersson, Per Jönsson|
|Program title: HFSZEEMAN|
|Catalogue identifier: ADZS_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 178(2008)156|
|Programming language: Fortran, Matlab.|
|Computer: IBM-compatible PC, unix workstation.|
|Operating system: Unix, Linux.|
|Keywords: Relativistic atomic wave functions, hyperfine structure, A and B factors, Landé gJ factor, Zeeman effect, Paschen-Back effect, magnetic field, multiconfiguration Dirac-Hartree-Fock+Breit.|
|PACS: 32.10.Fn, 32.30.-r, 32.60.+i.|
|ADZL_v1_0||grasp2K v1.0||CPC 177(2007)597|
Nature of problem:
Prediction of weak and intermediate field Zeeman splittings of fine- and hyperfine structure levels using multiconfiguration Dirac-Hartree-Fock wave functions.
The electronic wave function for a state labeled ΓJM is expanded in terms of jj-coupled configuration state functions |ΓJM〉 = ∑γ cγ|γJM〉. In this representation the reduced matrix elements used to construct the interaction matrix can be computed as sums over one-particle radial integrals. By diagonalizing the interaction matrix and plotting eigenvalue as functions of the magnetic field, Zeeman splittings of fine- and hyperfine structure levels are obtained.
The complexity of the cases that can be handled is entirely determined by the grasp2K package  used for the generation of the electronic wave functions.
CPU time required to execute test cases: a few seconds.
|||Jönsson P., Xe H., Froese Fischer C. and Grant I.P., 177(2007)597 Comput. Phys. Commun.|
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