Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
93 (1990), S. 4740-4749
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The time-dependent Hartree grid (TDHG) method is extended into an ab initio algorithm for obtaining exact quantum wave packet dynamics. The new algorithm employs a superposition of orthogonal zeroth order time-dependent basis functions generated from a single TDHG wave packet trajectory. The superposition coefficients are themselves time-dependent, and are responsible for mixing the basis functions in such a way as to represent exact solutions of the time-dependent Schrodinger equation. Evolution of the superposition coefficients is governed by a set of first-order linearly coupled ordinary differential equations. The couplings between coefficients are given by matrix elements of a naturally identified interaction potential taken between members of the zeroth order basis. In numerical tests involving computation of S-matrix elements for collinear inelastic atom–Morse oscillator scattering the method proves accurate, flexible and efficient, and appears to be easily extendable to more complicated systems.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.458664
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