Semiclassical initial value treatment of wave functions

Kenneth G. Kay

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

A semiclassical initial value approximation for time-independent wave functions, previously derived for integrable systems, is rederived in a form which allows it to be applied to more general systems. The wave function is expressed as an integral over a Lagrangian manifold that is constructed by propagating trajectories from an initial manifold formed on a Poincaré surface. Even in the case of bound, integrable systems, it is unnecessary to identify action-angle variables or construct quantizing tori. The approximation is numerically tested for separable and highly chaotic two-dimensional quartic oscillator systems. For the separable (but highly anharmonic) system, the accuracy of the approximation is found to be excellent: overlaps of the semiclassical wave functions with the corresponding quantum wave functions exceed 0.999. For the chaotic system, semiclassical-quantum overlaps are found to range from 0.989 to 0.994, indicating accuracy that is still very good, despite the short classical trajectories used in the calculations.

Original languageEnglish
Pages (from-to)51-61
Number of pages11
JournalChemical Physics
Volume370
Issue number1-3
DOIs
StatePublished - 12 May 2010

Bibliographical note

Funding Information:
This work was funded by the Israel Science Foundation .

Funding

This work was funded by the Israel Science Foundation .

FundersFunder number
Israel Science Foundation

    Keywords

    • Initial value representation
    • Semiclassical approximations
    • Semiclassical wave functions

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