We present the need (especially critical for multiscale simulations) of extending standard equilibrium Molecular Dynamics to nonequilibrium situations. We show how this is possible in full rigor by use of the nonlinear Kubo-Onsager relation, connecting dynamical nonequilibrium averages to equilibrium (more genarally, initial distribution) averag...
Creator:
Ciccotti, Giovanni (Università di Roma 'La Sapienza')
Created:
2009-05-19
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
