Conducting polymers are critical to the advancement of organic and bioelectronic technologies due to their high stability, electrical conductivity, biocompatibility, and scalable synthesis. A key structure–property relationship that governs their performance is the electronic density of states (DOS), which describes the distribution of electronic states across energy levels. The DOS directly influences intrinsic capacitance, charge mobility and optical absorption, and is essential for accurate multi-scale simulations of electronic behavior. Current computational studies of DOS in conducting polymers are usually limited to small model systems and rely heavily on simplified or semi-empirical methods. However, accurately modeling the DOS of realistic conducting polymer films requires a detailed description of their morphology, disorder, and local environment, all of which significantly impact the electronic structure. A hybrid quantum mechanical/molecular mechanical (QM/MM) approach is essential: the molecular mechanics layer will realistically describe the large-scale morphology and structural heterogeneity, while quantum mechanical calculations will resolve the local electronic states. This proposal therefore requests computational time to perform first-principles and hybrid quantum mechanical/molecular mechanical (QM/MM) simulations of realistic polymeric films. Our goal is to advance the theoretical modeling of DOS and related properties to enable deeper understanding of charge transport and electronic structure in these materials.