Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aerb_v1_0.tar.gz(315 Kbytes)|
|Manuscript Title: Accurate 2d finite element calculations for hydrogen in magnetic fields of arbitrary strength|
|Authors: C. Schimeczek, G. Wunner|
|Program title: H2db|
|Catalogue identifier: AERB_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 185(2014)614|
|Programming language: Fortran95.|
|Computer: 1 HP Compaq dc5750.|
|Operating system: Linux.|
|RAM: At least 2 GByte|
|Keywords: Magnetic field, Atomic data, B-spline, Finite element, Hydrogen.|
|PACS: 31.15.ac, 31.15.ag, 95.30.Ky.|
External routines: Lapack (http://www.netlib.org/lapack/)
Nature of problem:
The hydrogen problem in the presence of a magnetic field of arbitrary strength shall be solved for all states up to a principal quantum number of n = 10. We obtain the full energy vs. field strength function within a certain precision.
We expand the wave functions in a 2d B-spline basis, vary the corresponding energy functional for the B-spline coefficients and solve the resulting generalised eigenvalue problem. The B-spline basis parameters are adapted iteratively to ensure the overall precision of our results.
Non-relativistic Hamiltonian, non-moving atom.
Automated analysis of the states at magnetic field strengths from B = 0T to B = 109 T.
Seconds to minutes per single result; hours to days for a full analysis.
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