Standalone relativistic continuum wavefunction solver.(English)Zbl 0989.81633

Summary: A modification of the relativistic continuum wavefunction solver [W. F. Perger, Z. Halabuka and D. Trautmann, Relativistic effects; Dirac-Fock, Comput. Phys. Commun. 76, 250-262 (1993)] 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 $$Hg6s\in sJ=1$$ continuum are compared to the results of the original code.

MSC:

 81V45 Atomic physics 81Q05 Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics 81-08 Computational methods for problems pertaining to quantum theory

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References:

 [1] Perger, W.F.; Halabuka, Z.; Trautmann, D., Comput. phys. commun., 76, 250, (1993) [2] Dyall, K.G.; Grant, I.P.; Johnson, C.T.; Parpia, F.A.; Plummer, E.P., Comput. phys. commun., 55, 425, (1989) [3] Desclaux, J.P., Comput. phys. commun., 9, 31, (1975) [4] D. Beck, RCI code, Michigan Technological University
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