▎ 摘　　要

The improvement in current materials science has prompted a developing need to capture the peculiarities that determine the properties of materials and how they are processed on an atomistic level. Quantum mechanics laws control the interface among atoms and electrons; thus, exact and proficient techniques for fixing the major quantum-mechanical conditions for complex many-particle, many-electron frameworks should be created. Density functional theory (DFT) marks an unequivocal advance in these endeavours. DFT has had a rapid influence on quintessential and industrial research during the last decade. The DFT system describes periodic structural systems of 2D or 3D electronics with the utilization of Bloch's theorem in the direction of Kohn-Sham wavefunctions for the significant facilitation of these schemes. This article introduces and discusses the infinite systems modelling approach required for graphene-based polymer composites or their hybrids. Aiming to understand electronic structure computations as per physics, the impressions of band structures and atomic structure envisioned along with orbital predicted density states are beneficial. Convergence facets coupled with the basic functions number and the k-points number are necessary to explain for every physicochemical characteristic in these materials. Proper utilization of DFT in graphene-based polymer composites for materials in EMI SE presents the potential of taking this niche to unprecedented heights within the next decades. The application of this system in graphene-based composites by researchers, along with their performance, is reviewed.