Tunneling dynamics with a mixed quantum-classical method

Quantum corrected propagator combined with frozen Gaussian wave packets

David Gelman, Steven D Schwartz

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The recently developed mixed quantum-classical propagation method is extended to treat tunneling effects in multidimensional systems. Formulated for systems consisting of a quantum primary part and a classical bath of heavier particles, the method employs a frozen Gaussian description for the bath degrees of freedom, while the dynamics of the quantum subsystem is governed by a corrected propagator. The corrections are defined in terms of matrix elements of zeroth-order propagators. The method is applied to a model system of a double-well potential bilinearly coupled to a harmonic oscillator. The extension of the method, which includes nondiagonal elements of the correction propagator, enables an accurate treatment of tunneling in an antisymmetric double-well potential.

Original languageEnglish (US)
Article number024504
JournalThe Journal of Chemical Physics
Volume129
Issue number2
DOIs
StatePublished - 2008
Externally publishedYes

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Wave packets
Degrees of freedom (mechanics)
wave packets
propagation
Baths
baths
harmonic oscillators
degrees of freedom
matrices
Therapeutics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Medicine(all)

Cite this

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AB - The recently developed mixed quantum-classical propagation method is extended to treat tunneling effects in multidimensional systems. Formulated for systems consisting of a quantum primary part and a classical bath of heavier particles, the method employs a frozen Gaussian description for the bath degrees of freedom, while the dynamics of the quantum subsystem is governed by a corrected propagator. The corrections are defined in terms of matrix elements of zeroth-order propagators. The method is applied to a model system of a double-well potential bilinearly coupled to a harmonic oscillator. The extension of the method, which includes nondiagonal elements of the correction propagator, enables an accurate treatment of tunneling in an antisymmetric double-well potential.

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