Time correlation functions via forward-backward quantum dynamics using Hamilton's law of varying action.
We introduce a stable numerical procedure for solving Bohm's equations of motion to compute quantum trajectories in the forward-backward quantum dynamics (FBQD) formulation of zero-temperature time correlation functions. Rather than integrating the differential equations forward in time, our method is based on a series expansion of the quantum trajectory, exploiting Hamilton's law of varying action to determine the expansion coefficients. Because in FBQD the quantum trajectories generally are smooth and the quantum potential is well behaved, our method allows accurate determination of time correlation functions in strongly anharmonic bound systems over several oscillation periods.
Chen
Jonathan
J
Department of Chemistry, University of Illinois, 601 S. Goodwin Avenue, Urbana, Illinois 61801, USA.
Makri
Nancy
N