A Breit-Pauli distorted wave implementation for AUTOSTRUCTURE

作者：Badnell N R^*

来源：Computer Physics Communications, 2011, 182(7): 1528-1535.

DOI：10.1016/j.cpc.2011.03.023

• Atomic collisions
• Electron-impact excitation
• Distorted wave method

We describe the Breit-Pauli distorted wave (BPDW) approach for the electron-impact excitation of atomic ions that we have implemented within the AUTOSTRUCTURE code.
Program summary
Program title: AUTOSTRUCTURE
Catalogue identifier: AEIV_v1_0
Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEIV_v1_0.html
Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland
Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html
No. of lines in distributed program, including test data, etc.: 130 987
No. of bytes in distributed program, including test data, etc.: 1 031 584
Distribution format: tar.gz
Programming language: Fortran 77/95
Computer: General
Operating system: Unix
Has the code been vectorized or parallelized?: Yes, a parallel version, with MPI directives, is included in the distribution.
RAM: From several kbytes to several Gbytes
Classification: 2, 2.4
Nature of problem: Collision strengths for the electron-impact excitation of atomic ions are calculated using a Breit-Pauli distorted wave approach with the optional inclusion of two-body non-fine-structure and fine-structure interactions.
Solution method: General multi-configuration Breit-Pauli atomic structure. A jK-coupling partial wave expansion of the collision problem. Slater state angular algebra. Various model potential non-relativistic or kappa-averaged relativistic radial orbital solutions the continuum distorted wave orbitals are not required to be orthogonal to the bound.
Additional comments: Documentation is provided in the distribution file along with the test-case. Running time: From a few seconds to a few hours.

• 出版日期2011-7