Coarse-Graining Approach to TCF 1.
Evaluating long-time behavior can be expensive
- for time interval T, need to store T/dt values (perhaps for each atom)
But long-time behavior does not (usually) depend on details of short time motions resolved at simulation time step
Short time behaviors can be coarse-grained to retain information needed to compute long-time properties
- TCF is given approximately
- mean-square displacement can be computed without loss
Method due to Frenkel and Smit