Quantifying Rare Events in Stochastic Reaction-Diffusion Dynamics Using Tensor Networks

Schuyler B. Nicholson, Todd R. Gingrich

Research output: Contribution to journalArticlepeer-review

Abstract

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 3×1015 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.

Original languageEnglish (US)
Article number041006
JournalPhysical Review X
Volume13
Issue number4
DOIs
StatePublished - Oct 2023

ASJC Scopus subject areas

  • General Physics and Astronomy

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