title: Communication: importance sampling including path correlation in semiclassical initial value representation calculations for time correlation functions.
abstract: Full semiclassical (SC) initial value representation (IVR) for time correlation functions involves a double phase space average over a set of two phase points, each of which evolves along a classical path. Conventionally, the two initial phase points are sampled independently for all degrees of freedom (DOF) in the Monte Carlo procedure. Here, we present an efficient importance sampling scheme by including the path correlation between the two initial phase points for the bath DOF, which greatly improves the performance of the SC-IVR calculations for large molecular systems. Satisfactory convergence in the study of quantum coherence in vibrational relaxation has been achieved for a benchmark system-bath model with up to 21 DOF.
authors.affiliation: School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China.
authors.forename: Feng
authors.initials: F
authors.lastname: Pan
authors.forename: Guohua
authors.initials: G
authors.lastname: Tao
mesh_terms: D009010:Monte Carlo Method; D011789:Quantum Theory; D013997:Time Factors