Premium
Self‐consistent hybrid approach for simulating electron transfer reactions in condensed phases
Author(s) -
Wang Haobin,
Thoss Michael
Publication year - 2003
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1560/kj0g-kb9c-g0jb-area
Subject(s) - convergence (economics) , dissipative system , quantum , degrees of freedom (physics and chemistry) , chemistry , statistical physics , range (aeronautics) , representation (politics) , electron transfer , mathematics , classical mechanics , physics , quantum mechanics , aerospace engineering , politics , political science , law , economics , economic growth , engineering
The recently proposed self‐consistent hybrid method is presented as a numerical tool for simulating quantum dynamics in complex systems. This method is based on an iterative convergence procedure for a dynamical hybrid approach. In this approach the overall system is partitioned into a core and a reservoir. The former is treated via a numerically exact quantum mechanical method, and the latter is treated via a more approximate method. Self‐consistent iterations are then carried out, with the number of core degrees of freedom and other variational parameters increased systematically to achieve numerical convergence for the overall quantum dynamics. The details of treating the core and the reservoir, as well as the convergence procedure, are discussed for several examples of electron transfer reactions in condensed phases. It is shown that the self‐consistent hybrid method provides an accurate and practical way of simulating quantum dissipative dynamics in a wide range of physical regimes.