Destination state screening of active spaces in spin dynamics simulations

J Magn Reson. 2011 Jun;210(2):228-32. doi: 10.1016/j.jmr.2011.03.010. Epub 2011 Mar 11.


We propose a novel avenue for state space reduction in time domain Liouville space spin dynamics simulations, using detectability as a selection criterion--only those states that evolve into or affect other detectable states are kept in the simulation. This basis reduction procedure (referred to as destination state screening) is formally exact and can be applied on top of the existing state space restriction techniques. As demonstrated below, in many cases this results in further reduction of matrix dimension, leading to considerable acceleration of many spin dynamics simulation types. Destination state screening is implemented in the latest version of the Spinach library (