Programs in Physics & Physical Chemistry
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|Manuscript Title: An accurate Fortran code for computing hydrogenic continuum wave functions at a wide range of parameters|
|Authors: Liang-You Peng, Qihuang Gong|
|Program title: HContinuumGautchi|
|Catalogue identifier: AEHD_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 181(2010)2098|
|Programming language: Fortran90 in fixed format.|
|Computer: AMD Processors.|
|Operating system: Linux.|
|RAM: 20 MBytes|
|Keywords: Continuum wave function, Coulomb wave function.|
|Classification: 2.7, 4.5.|
Nature of problem:
The accurate computation of atomic continuum wave functions is very important in many research fields such as strong field physics and cold atom physics. Although there have already existed various algorithms and codes, most of them can only be applicable and reliable in a certain range of parameters. We present here an accurate FORTRAN program for calculating the hydrogenic continuum wave functions in a very wide range of parameters, which suffices the needs of most practical applications. The Coulomb phases are also calculated. For any given momentum, radial point, and the largest angular momentum number, the code calculates all the angular components at once. The algorithm we adopt has been given in details by Gautchi [1, 2], who suggest a stable minimal solution of general three term recurrence relations.
Minimum solution of three-term recurrence relations developed by W. Gautchi [1, 2].
A few seconds to a few minutes, depending how many different wave functions one needs to calculate.
|||W. Gautchi, Computational aspects of three-term recurrence relations, SIAM Review 9 (1967) 24.|
|||W. Gautchi, Algorithm 292: Regular Coulomb Wave Funcitons, Communications of the ACM 9 (1966) 793.|
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