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Thermal and other transport coefficients were recently shown to be largelyindependent of the microscopic representation of the energy (current) densitiesor, more generally, of the relevant conserved densities/currents. In this paperwe show how this gauge invariance, which is intimately related to the intrinsicindeterminacy of the energy of isolated atoms, can be exploited to optimize thestatistical properties of the current time series from which the transportcoefficients can be evaluated. To this end, we make use of a variationalprinciple that relies on the metric properties of the conserved currents,treated as elements of an abstract linear space. Different metrics would resultin different variational principles. We finally show how a recently proposeddata-analysis methodology based on the theory of transport in multi-componentsystems can be recovered by a suitable choice of this metric.

Gauge optimization of time series for thermal-transport simulations