Synthetic NEMD
Perturb usual equations of motion in some way
- Artificial “synthetic” perturbation need not exist in nature
For transport coefficient of interest Lij, Ji = LijXj
- Identify the Green-Kubo relation for the transport coefficient
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- Invent a fictitious field Fe, and its coupling to the system such that the dissipative flux is Jj
- ensure that
equations of motion correspond to an incompressible phase space
equations of motion are consistent with periodic boundaries
equations of motion do not introduce inhomogeneities
- apply a thermostat
- couple Fe to the system and compute the steady-state average
- then