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Adding configuration interaction to the time-dependent Hartree Grid Approximation

AuthorsCampos-Martínez, José ; Coalson, R.D.
Issue Date1990
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 93: 4740- 4749 (1990)
AbstractThe 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.
Identifiersdoi: 10.1063/1.458664
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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