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The interplay between stochastic chemical reactions and diffusion can generate rich spatiotemporal patterns. While the timescale for individual reaction or diffusion events may be very fast, the timescales for organization can be much longer. That separation of timescales makes it particularly challenging to anticipate how the rapid microscopic dynamics gives rise to macroscopic rates in the nonequilibrium dynamics of many reacting and diffusing chemical species. Within the regime of stochastic fluctuations, the standard approach is to employ Monte Carlo sampling to simulate realizations of random trajectories. Here, we present an alternative numerically tractable approach to extract macroscopic rates from the full ensemble evolution of many-body reaction-diffusion problems. The approach leverages the Doi-Peliti second-quantized representation of reaction-diffusion master equations along with compression and evolution algorithms from tensor networks. By focusing on a Schlögl model with one-dimensional diffusion between L otherwise well-mixed sites, we illustrate the potential of the tensor network approach to compute rates from many-body systems, here with approximately 3 × 10^15 microstates. Specifically, we compute the rate for switching between metastable macrostates, with the expense for computing those rates growing subexponentially in L. Because we directly work with ensemble evolutions, we crucially bypass many of the difficulties encountered by rare event sampling techniques—detailed balance and reaction coordinates are not needed. 

We present an approach based upon binary tree tensor network (BTTN) states for computing steady-state current statistics for a many-particle 1D ratchet subject to volume exclusion interactions. The ratcheted particles, which move on a lattice with periodic boundary conditions subject to a time-periodic drive, can be stochastically evolved in time to sample representative trajectories via a Gillespie method. In lieu of generating realizations of trajectories, a BTTN state can variationally approximate a distribution over the vast number of many-body configurations. We apply the density matrix renormalization group algorithm to initialize BTTN states, which are then propagated in time via the time-dependent variational principle (TDVP) algorithm to yield the steady-state behavior, including the effects of both typical and rare trajectories. The application of the methods to ratchet currents is highlighted, but the approach extends naturally to other interacting lattice models with time-dependent driving. Although trajectory sampling is conceptually and computationally simpler, we discuss situations for which the BTTN TDVP strategy can be beneficial. 

The study of Brownian ratchets has taught how time-periodic driving supports a time-periodic steady state that generates nonequilibrium transport. When a single particle is transported in one dimension, it is possible to rationalize the current in terms of the potential, but experimental efforts have ventured beyond that single-body case to systems with many interacting carriers. Working with a lattice model of volume-excluding particles in one dimension, we analyze the impact of interactions on a flashing ratchet’s current. To surmount the many-body problem, we employ the time-dependent variational principle applied to binary tree tensor networks. Rather than propagating individual trajectories, the tensor network approach propagates a distribution over many-body configurations via a controllable variational approximation. The calculations, which reproduce Gillespie trajectory sampling, identify and explain a shift in the frequency of maximum current to higher driving frequency as the lattice occupancy increases.