Spectral projection approach to the quantum scattering calculations

Journal Article · Mon May 15 04:00:00 EDT 1995 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.469051· OSTI ID:45980

Mandelshtam, V A; Taylor, H S ^[1]

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1. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States)

A new method of implementing scattering calculations is presented. For the {ital S}-matrix computation it produces a complete set of solutions of the wave equation that need be valid only inside the interaction region. For problems with small sizes the method is one of several that are practical in the sense that it involves merely a real symmetric Hamiltonian represented in a minimal L{sup 2} basis set. For more challenging larger systems it lends itself to a very efficient time independent iterative procedure that obtains results simultaneously at all energies. A modified Chebyshev polynomial expansion of ({ital E}{minus}{ital {cflx H}}){sup {minus}1} is used. This acts on a set of energy independent wave packets located on the edge of the interaction region. The procedure requires minimal storage and is shown to converge rapidly in a manner that is uniform in energy.

• DOE Contract Number: FG03-94ER14458
• OSTI ID: 45980
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 19 Vol. 102; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ANALYTICAL SOLUTION
HAMILTONIANS
QUANTUM MECHANICS
S MATRIX
WAVE EQUATIONS