Second-order mean-field approximation for calculating dynamics in Au-nanoparticle networks

Abstract

Exploiting physical processes for fast and energy-efficient computation bears great potential in the advancement of modern hardware components. This paper explores nonlinear charge tunneling in nanoparticle networks, controlled by external voltages. The dynamics are described by a master equation, which expresses the time-evolution of a distribution function over the set of charge occupation numbers. The driving force behind this evolution is charge tunneling events among nanoparticles and their associated rates. We introduce two mean-field approximations to this master equation. By parametrization of the distribution function using its first- and second-order statistical moments, and a subsequent projection of the dynamics onto the resulting moment manifold, one can deterministically calculate expected charges and currents. Unlike a kinetic Monte Carlo approach, which extracts samples from the distribution function, this mean-field approach avoids any random elements. A comparison of results between the mean-field approximation and an already available kinetic Monte Carlo simulation demonstrates great accuracy. Our analysis also reveals that transitioning from a first-order to a second-order approximation significantly enhances the accuracy. Furthermore, we demonstrate the applicability of our approach to time-dependent simulations, using Eulerian time-integration schemes.