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Abstract
The paper reports investigations of the characteristics of phase space distributions in forward–backward semiclassical dynamics (FBSD) calculations. By virtue of Liouville's theorem and energy conservation, the volume of the negative regions is rigorously conserved and the energy distribution is invariant during time evolution. Thus, while the phase space density is not invariant under FBSD, exhibiting a weak time dependence mostly in its wings, it retains its quantum mechanical characteristics and does not revert to a classical Boltzmann distribution at long times. Illustrative applications on liquid neon near its triple point are presented.
Acknowledgements
This material is based upon work supported by the US Department of Energy, Division of Materials Sciences under Award No. DEFG02-91ER45439, through the Frederick Seitz Materials Research Laboratory at the University of Illinois at Urbana-Champaign, and by the National Science Foundation Information Technologies Research program under Award No. NSF CHE 04-27082.
