Literature DB >> 18624535

Tunneling dynamics with a mixed quantum-classical method: quantum corrected propagator combined with frozen Gaussian wave packets.

David Gelman1, Steven D Schwartz.   

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.

Mesh:

Year:  2008        PMID: 18624535     DOI: 10.1063/1.2949818

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


  1 in total

1.  Finite temperature application of the corrected propagator method to reactive dynamics in a condensed-phase environment.

Authors:  David Gelman; Steven D Schwartz
Journal:  J Chem Phys       Date:  2011-01-21       Impact factor: 3.488

  1 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.