Guesstimation of Molecular Ensemble Electrostatics Properties Through SCERPA‐DFT Calculation: Molecular Field‐Coupled Nanocomputing as a Case Study

In the field of electronics, molecular technologies provide promising opportunities for innovators and scientists to advance technological progress. At the molecular scale, the simulation of ensembles becomes fundamental to advancing the fabrication, design, and prototyping of new technologies. This work proposes a framework leveraging the SCERPA tool and DFT calculation to efficiently evaluate the electronic properties of molecular ensembles. The Molecular Field-Coupled Nanocomputing (MolFCN) is considered as a case study to validate ab initio-comparable precision resulting from the SCERPA calculation on charge-constrained multi-molecule systems. In addition, it is demonstrated that the SCERPA results can be used as a nonrelativistic initial guess of DFT calculation, eventually reducing the ab initio computation time by 86 %. Finally, a periodic molecular FCN system is proposed, named SelfPolarizer. The proposed framework is employed to demonstrate that the ensemble naturally encodes QCA-like digital information, providing the first simulated proof of concept for MolFCN technology obtained with DFT precision.