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Chemical Physics Letters

Classical and quantum phase space evolution: fixed-lattice and trajectory solutions

Corey Jason Trahan, Róbert E. Wyatt

Published Jan 23, 2004• 16 citations
Publisher
DOI
10.1016/j.cplett.2003.12.051

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The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space description of the quantum degrees of freedom. By defining projection operators onto the mapping states corresponding to the physical quantum states, it is shown that the mapping quantum-classical Liouville operator commutes with the projection operator so that the dynamics is confined to the physical space. It is also shown that a trajectory-based solution of this equation can be constructed that requires the simulation of an ensemble of entangled trajectories. An approximation to this evolution equation which retains only the Poisson bracket contribution to the evolution operator does admit a solution in an ensemble of independent trajectories but it is shown that this operator does not commute with the projection operators and the dynamics may take the system outside the physical space. The dynamical instabilities, utility, and domain of validity of this approximate dynamics are discussed. The effects are illustrated by simulations on several quantum systems.
Recently, Donoso and Martens described a method for evolving both classical and quantum phase-space distribution functions, W(q,p,t), that involves the propagation of an ensemble of correlated trajectories. The trajectories are linked into a unified whole by spatial and momentum derivatives of density dependent terms in the equations of motion. On each time step, these nonlocal terms were evaluated by fitting the density around each trajectory to an assumed functional form. In the present study, we develop a different trajectory method for propagating phase-space distribution functions. A hierarchy of coupled analytic equations of motion are derived for the q and p derivatives of the density and a truncated set of these are integrated along each trajectory concurrently with the equation of motion for the density. The advantage of this approach is that individual trajectories can be propagated, one at a time, and function fitting is not required to evaluate the nonlocal terms. Regional nonlocality can be incorporated at various levels of approximation to “dress” what would otherwise be “thin” locally propagating trajectories. This derivative propagation method is used to obtain trajectory solutions for the Klein–Kramers equation, the Husimi equation, and for a smoothed version of the Caldeira–Leggett equation derived by the Diosi. Trajectory solutions are obtained for the relaxation of an oscillator in contact with a thermal bath and for the decay of a metastable state.
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of a mixed quantum-classical system described by this equation is obtained in a coherent state basis using the mapping representation, which expresses N quantum degrees of freedom in a 2N-dimensional phase space. The solution yields a simple dynamics in which a set of N coherent state coordinates evolves in forward and backward trajectories, while the bath coordinates evolve under the influence of the mean potential that depends on these forward and backward trajectories. It is shown that the solution satisfies the differential form of the quantum-classical Liouville equation exactly. Relations to other mixed quantum-classical and semi-classical schemes are discussed.