In this work I will present some of our recent efforts to leverage an isomorphism afforded by large deviation theoy between algorithms to study nonequilibrium systems and those employed in traditional quantum chemistry. Large deviation theory defines an eigenvalue equation whose solution codifies the stability and response properties of general nonequilibrium steady states. While solving this equation exactly for interacting systems is exponentially hard, my group has developed techniques for approximating it formally and estimating it stochastically. These techniques take inspiration from methods developed for solving the Schrödinger equation, including using diffusion and variation Monte Carlo, tensor products and many body theory. This class of algorithms represents a fundamentally different way to approach the simulation of driven molecular systems on a computer, which are predominately simulated by direct integration of an evolution equation. I will illustrate the utility of these algorithms in studies of flows on nanoscales and rare evens in active matter where traditional free energy based methods do not apply.

Probing classical nonequilibrium steady states with quantum chemistry methods

ACS Spring Meeting 2021

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