Standalone relativistic continuum wavefunction solver

A modification of the relativistic continuum wavefunction solver [W.F. Perger et al., Comput. Phys. Commun. 76 (1993) 250] is described. The additional angular structure needed for some open shell systems is now read from an extra input file to enhance the set of treatable systems. The convergence b...

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Bibliographic Details
Published in:Computer physics communications 2001-11, Vol.141 (1), p.205-216
Main Authors: Tews, Michael G., Perger, Warren F.
Format: Article
Language:English
Subjects:
Computational techniques
Continuum wavefunctions
Dirac–Fock
Exact sciences and technology
Mathematical methods in physics
Monte carlo and statistical methods
Physics
Relativistic effects
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Summary:A modification of the relativistic continuum wavefunction solver [W.F. Perger et al., Comput. Phys. Commun. 76 (1993) 250] is described. The additional angular structure needed for some open shell systems is now read from an extra input file to enhance the set of treatable systems. The convergence behavior is significantly improved by choosing a hydrogenic continuum wavefunction as starting point for the self-consistent field process. Results of the calculated Hg6 sϵsJ=1 continuum are compared to the results of the original code.
ISSN:0010-4655
1879-2944
DOI:10.1016/S0010-4655(01)00208-9