Moving Boundary Truncated Grid Method: Application to the Time Evolution of Distribution Functions in Phase Space.

The moving boundary truncated grid (TG) method, previously developed to integrate the time-dependent Schrödinger equation and the imaginary time Schrödinger equation, is extended to the time evolution of distribution functions in phase space. A variable number of phase space grid points in the Eulerian representation are used to integrate the equation of motion for the distribution function, and the boundaries of the TG are adaptively determined as the distribution function evolves in time. Appropriate grid points are activated and deactivated for propagation of the distribution function, and no advance information concerning the dynamics in phase space is required. The TG method is used to integrate the equations of motion for phase space distribution functions, including the Klein-Kramers, Wigner-Moyal, and modified Caldeira-Leggett equations. Even though the initial distribution function is nonnegative, the solutions to the Wigner-Moyal and modified Caldeira-Leggett equations may develop negative basins in phase space originating from interference effects. Trajectory-based methods for propagation of the distribution function do not permit the formation of negative regions. However, the TG method can correctly capture the negative basins. Comparisons between the computational results obtained from the full grid and TG calculations demonstrate that the TG method not only significantly reduces the computational effort but also permits accurate propagation of various distribution functions in phase space.