Summary
Dynamical properties describe the way collective behaviors cause macroscopic observables to redistribute or decay
Evaluation of transport coefficients requires non-equilibrium condition
- NEMD imposes macroscopic non-equilibrium steady state
- EMD approach uses natural fluctuations from equilibrium
Two formulations to connect macroscopic to microscopic
- Einstein relation describes long-time asymptotic behavior
- Green-Kubo relation connects to time correlation function
Several approaches to evaluation of correlation functions
- direct: simple but inefficient
- Fourier transform: less simple, more efficient
- coarse graining: least simple, most efficient, approximate