Symplectic integrators tailored to the time-dependent Schr{umlt o}dinger equation

Journal Article · Wed May 01 04:00:00 EDT 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.471428· OSTI ID:282870

Gray, S K ^[1]; Manolopoulos, D E ^[2]

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1. Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
2. Department of Chemistry, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

We discuss and illustrate how symplectic integrators can be tailored to solve the time-dependent Schr{umlt o}dinger equation, yielding a large new family of wave packet propagation methods. These methods are interesting because of their algorithmic simplicity and minimal storage requirements. A variety of such methods are obtained. Calculations and comparisons with various other methods are presented for a one-dimensional Morse oscillator and a three-dimensional unimolecular dissociation problem. {copyright} {ital 1996 American Institute of Physics.}

• OSTI ID: 282870
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 104; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
DISSOCIATION
ONE-DIMENSIONAL CALCULATIONS
OSCILLATORS
SCHROEDINGER EQUATION
THREE-DIMENSIONAL CALCULATIONS
TIME DEPENDENCE
WAVE PACKETS
WAVE PROPAGATION