Gradient symplectic algorithms for solving the radial Schroedinger equation
- Department of Physics, Texas A and M University, College Station, Texas 77843 (United States)
The radial Schroedinger equation for a spherically symmetric potential can be regarded as a one-dimensional classical harmonic oscillator with a time-dependent spring constant. For solving classical dynamics problems, symplectic integrators are well known for their excellent conservation properties. The class of gradient symplectic algorithms is particularly suited for solving harmonic-oscillator dynamics. By use of Suzuki's rule [Proc. Jpn. Acad., Ser. B: Phys. Biol. Sci. 69, 161 (1993)] for decomposing time-ordered operators, these algorithms can be easily applied to the Schroedinger equation. We demonstrate the power of this class of gradient algorithms by solving the spectrum of highly singular radial potentials using Killingbeck's method [J. Phys. A 18, 245 (1985)] of backward Newton-Ralphson iterations.
- OSTI ID:
- 20783219
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 124; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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