Systematic coarse-graining of environments for the non-perturbative simulation of open quantum systems

Abstract

Conducting precise electronic-vibrational dynamics simulations of molecular systems poses significant challenges when dealing with realistic environments composed of numerous vibrational modes. Here, we introduce a technique for the construction of effective phonon spectral densities that capture accurately open system dynamics over a finite time interval of interest. When combined with existing non-perturbative simulation tools, our approach can reduce significantly the computational costs associated with many-body open system dynamics.