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 language | English (US) |
|---|---|
| Article number | 024504 |
| Journal | Journal of Chemical Physics |
| Volume | 129 |
| Issue number | 2 |
| DOIs | |
| State | Published - 2008 |
| Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry
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