A simple and accurate approximation for a coupled system-bath: locally propagating Gaussians

A simple method that incorporates coupling between bath and system and between individual bath modes is proposed. In the new locally propagating gaussian (LPG) approximation, the bath is modeled by Gaussians at each system site that propagate in time. Each site couples to others by the overlap of their Gaussians. In a test case with weak but non-negligible coupling, LPG is nearly as rapid as TDSCF but more closely follows exact calculations. LPG can be extended to larger simulations. Strongly coupled system coordinates will be treated with a grid-type calculation and weakly coupled bath modes will be handled by LPG. (C) 1998 Published by Elsevier Science B.V. Ail rights reserved.