Literature DB >> 25669496

Communication: overcoming the root search problem in complex quantum trajectory calculations.

Noa Zamstein1, David J Tannor1.   

Abstract

Three new developments are presented regarding the semiclassical coherent state propagator. First, we present a conceptually different derivation of Huber and Heller's method for identifying complex root trajectories and their equations of motion [D. Huber and E. J. Heller, J. Chem. Phys. 87, 5302 (1987)]. Our method proceeds directly from the time-dependent Schrödinger equation and therefore allows various generalizations of the formalism. Second, we obtain an analytic expression for the semiclassical coherent state propagator. We show that the prefactor can be expressed in a form that requires solving significantly fewer equations of motion than in alternative expressions. Third, the semiclassical coherent state propagator is used to formulate a final value representation of the time-dependent wavefunction that avoids the root search, eliminates problems with caustics and automatically includes interference. We present numerical results for the 1D Morse oscillator showing that the method may become an attractive alternative to existing semiclassical approaches.

Entities:  

Year:  2014        PMID: 25669496     DOI: 10.1063/1.4862898

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

Review 1.  Quantum battles in attoscience: tunnelling.

Authors:  Cornelia Hofmann; Alexander Bray; Werner Koch; Hongcheng Ni; Nikolay I Shvetsov-Shilovski
Journal:  Eur Phys J D At Mol Opt Phys       Date:  2021-07-20       Impact factor: 1.425

  1 in total

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