Abstract
The semiclassical (SC) theory based on an initial value representation (IVR) methodology provides a practical way to describe quantum effects in complex molecular systems. The efficiency of SC–IVR calculations for time correlation functions depends heavily on how to perform the Monte Carlo sampling of initial conditions. Here, we compare a variety of possibilities of sampling initial conditions in the SC calculations by choosing the sampling function to be either time-dependent or time-independent (TI). The implementation of these importance sampling protocols to two benchmark system-bath models demonstrates its advantages over the standard sampling method. In particular, the recently developed TI importance sampling which incorporates path correlation in the bath degrees of freedom shows a great potential in describing many-body quantum dynamics efficiently and accurately.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.