Continuum wavefunction solver for GRASP
Document Type
Article
Publication Date
7-1993
Department
Department of Electrical and Computer Engineering
Abstract
Relativistic VN-1 continuum orbitals are solved numerically within the framework of the GRASP code [K. Dyall et al., Comput. Phys. Commun. 55 (1989) 425]. Normalization is accomplished with a relativistic WKB method or curve fitting, depending on whether the core is an ion or is neutral. In the normalization, the phase shift (relative to hydrogen) is also calculated. The spacing of the radial grid at large distances is automatically determined to provide at least 10 grid points per half cycle of the wavefunction. Lagrange multipliers are automatically determined.
Publication Title
Computer Physics Communications
Recommended Citation
Perger, W. F.,
Halabuka, Z.,
&
Trautmann, D.
(1993).
Continuum wavefunction solver for GRASP.
Computer Physics Communications,
76(2), 250-262.
http://doi.org/10.1016/0010-4655(93)90136-Z
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5233