SCERPA: a Self-Consistent Algorithm for the Evaluation of the Information Propagation in Molecular Field-Coupled Nanocomputing

Among the emerging technologies that are intended to outperform the current CMOS technology, the field-coupled nanocomputing (FCN) paradigm is one of the most promising. The molecular quantum-dot cellular automata (MQCA) has been proposed as possible FCN implementation for the expected very high device density and possible room temperature operations. The digital computation is performed via electrostatic interactions among nearby molecular cells, without the need for charge transport, extremely reducing the power dissipation. Due to the lack of mature analysis and design methods, especially from an electronics standpoint, few attempts have been made to study the behavior of logic circuits based on real molecules, and this reduces the design capability. In this article, we propose a novel algorithm, named self-consistent electrostatic potential algorithm (SCERPA), dedicated to the analysis of molecular FCN circuits. The algorithm evaluates the interaction among all molecules in the system using an iterative procedure. It exploits two optimizations modes named Interaction Radius and Active Region which reduce the computational cost of the evaluation, enabling SCERPA to support the simulation of complex molecular FCN circuits and to characterize consequentially the technology potentials. The proposed algorithm fulfills the need for modeling the molecular structures as electronic devices and provides important quantitative results to analyze the information propagation, motivating and supporting further research regarding molecular FCN circuits and eventual prototype fabrication