A fully quantum mechanical methodology for simulating the time evolution of low-dimensional systems in harmonic dissipative environments is presented. The key features of the method are the numerical construction of accurate propagators based on physically motivated reference Hamiltonians and the decomposition of the path integral into a series of shorter time operations, which leads to an iterative algorithm. Illustrative applications to barrier-crossing events and biological electron transfer are presented.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry