Inclusion of inversion symmetry in centroid molecular dynamics: A possible avenue to recover quantum coherence
- Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2 (Canada)
Inversion symmetry is included in the operator formulation of the centroid molecular dynamics (CMD). This work involves the development of a symmetry-adapted CMD (SA-CMD), here particularly for symmetrization and antisymmetrization projections. A symmetry-adapted quasidensity operator, as defined by Blinov and Roy [J. Chem. Phys. 115, 7822 (2001)], is employed to obtain the centroid representation of quantum mechanical operators. Numerical examples are given for a single particle confined to one-dimensional symmetric quartic and symmetric double-well potentials. Two SA-CMD simulations are performed separately for both projections, and centroid position autocorrelation functions are obtained. For each projection, the quality of the approximation as well as the accuracy are similar to those of regular CMD. It is shown that individual trajectories from two separate SA-CMD simulations can be properly combined to recover trajectories for Boltzmann statistics. Position autocorrelation functions are compared to the exact quantum mechanical ones. This explicit account of inversion symmetry provides a qualitative improvement on the conventional CMD approach and allows the recovery of some quantum coherence.
- OSTI ID:
- 20864322
- Journal Information:
- Journal of Chemical Physics, Vol. 125, Issue 16; Other Information: DOI: 10.1063/1.2358989; (c) 2006 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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