Flow of zero-point energy and exploration of phase space in classical simulations of quantum relaxation dynamics

Necessary conditions under which a classical description will give the correct quantum relaxation behavior are analyzed. Assuming a nonequilibrium preparation, it is shown that the long-time mean values of observables can be expressed in terms of the spectral density and state-specific level densities of the system. Any approximation that reproduces these quantities therefore yields the correct expectation values at long times. Apart from this rigorous condition, a weaker but more practical criterion is established, that is, to require that the total level density is well approximated in the energy range defined by the spectral density. Since the integral level density is directly proportional to the phase-space volume that is energetically accessible to the system, the latter condition means that an appropriate classical approximation should explore the same phase-space volume as the quantum description. In general, however, this is not the case. A well-known example is the unrestricted flow of zero-point energy in classical mechanics. To correct for this flaw of classical mechanics, quantum corrections are derived which result in a restriction of the classically accessible phase space. At the simplest level of the theory, these corrections are shown to correspond to the inclusion of only a fraction of the full zero-point energy into the classical calculation. Based on these considerations, a general strategy for the classical simulation of quantum relaxation dynamics is suggested. The method is (i) dynamically consistent in that it refers to the behavior of the ensemble rather than to the behavior of individual trajectories, (ii) systematic in that it provides (rigorous as well as minimal) criteria which can be checked in a practical calculation, and (iii) practical in that it retains the conceptional and computational simplicity of a standard quasiclassical calculation. Employing various model problems which allow for an analytical evaluation of the quantities of interest, the virtues and limitations of the approach are discussed. (C) 1999 American Institute of Physics. [S0021-9606(99)01825-5].