Second Order Meanfield 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 non-linear charge tunneling in nanoparticle networks, controlled by external voltages. The dynamics are described by a master equation, which describes the development of a distribution function over the set of charge occupation numbers. The driving force behind this evolution are charge tunneling events among nanoparticles and their associated rates. In this paper, we introduce two meanfield 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 meanfield approach avoids any random elements. A comparison of results between the meanfield 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.