Published April 15, 2004 | Version v1
Journal article

Bohmian dynamics on subspaces using linearized quantum force

  • 1. Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208 (United States)

Description

In the de Broglie-Bohm formulation of quantum mechanics the time-dependent Schroedinger equation is solved in terms of quantum trajectories evolving under the influence of quantum and classical potentials. For a practical implementation that scales favorably with system size and is accurate for semiclassical systems, we use approximate quantum potentials. Recently, we have shown that optimization of the nonclassical component of the momentum operator in terms of fitting functions leads to the energy-conserving approximate quantum potential. In particular, linear fitting functions give the exact time evolution of a Gaussian wave packet in a locally quadratic potential and can describe the dominant quantum-mechanical effects in the semiclassical scattering problems of nuclear dynamics. In this paper we formulate the Bohmian dynamics on subspaces and define the energy-conserving approximate quantum potential in terms of optimized nonclassical momentum, extended to include the domain boundary functions. This generalization allows a better description of the non-Gaussian wave packets and general potentials in terms of simple fitting functions. The optimization is performed independently for each domain and each dimension. For linear fitting functions optimal parameters are expressed in terms of the first and second moments of the trajectory distribution. Examples are given for one-dimensional anharmonic systems and for the collinear hydrogen exchange reaction

Additional details

Identifiers

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
120
Journal Issue
15
Journal Page Range
p. 6815-6825
ISSN
0021-9606
CODEN
JCPSA6

Optional Information

Notes
(c) 2004 American Institute of Physics.