Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adtt_v1_0.tar.gz(44 Kbytes)|
|Manuscript Title: A Mathematica program for the two-step twelfth-order method with multi-derivative for the numerical solution of a one-dimensional Schrödinger equation|
|Authors: Z. Wang, Y. Ge, Y. Dai, D. Zhao|
|Program title: ShdEq.nb|
|Catalogue identifier: ADTT_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 160(2004)23|
|Programming language: Mathematica 4.2.|
|Computer: The program has been designed for the microcomputer and been tested on the microcomputer.|
|Operating system: Windows XP.|
|RAM: 51 712 bytes|
|Keywords: Multi-derivative method, High-order linear two-step methods, Schrödinger equation, Eigenvalue problems, High precision methods, Numerov's method.|
|PACS: 02.60.Cb, 02.70.Bf.|
Nature of problem:
Numerical integration of one-dimensional or radial Schrödinger equation to find the eigenvalues for a bound states and phase shift for a continuum state.
Using a two-step method twelfth-order method to integrate a Schrödinger equation numerically from both two ends and the connecting conditions at the matching point, an eigenvalue for a bound state or a resonant state with a given phase shift can be found.
The analytic form of the potential function and its high-order derivatives must be known.
Take advantage of the high-order derivatives of the potential function and efficient algorithm, the program can provide all the numerical solution of a given Schrödinger equation, either a bound or a resonant state, with a very high precision and within a very short CPU time. The program can apply to a very broad range of problems because the method has a very large interval of periodicity.
Less than one second.
|||T.E. Simos, Proc. Roy. Soc. London A 441 (1993) 283.|
|||Z. Wang, Y. Dai, An eighth-order two-step formula for the numerical integration of the one-dimensional Schrödinger equation, Numer. Math. J. Chinese Univ. 12 (2003) 146.|
|||Z. Wang, Y. Dai, An twelfth-order four-step formula for the numerical integration of the one-dimensional Schrödinger equation, Internat. J. Modern Phys. C 14 (2003) 1087.|
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