Density Functional Theory (DFT) for next generation Energy Storage and Biomedical Applications: A Perspective

Density Functional Theory (DFT) has emerged as a cornerstone of modern computational materials science and quantum chemistry, offering a versatile and robust platform for exploring atomic and molecular phenomena with high predictive accuracy. Its widespread applicability stems from its ability to model electronic structures, energetics, and dynamic behavior across a diverse range of materials and conditions, all at the quantum mechanical level. In the context of two critical domains energy storage and biomedical technologies, DFT plays a pivotal role in enabling rational materials design, mechanistic understanding, and performance optimization. For energy storage systems, including lithium ion batteries and beyond, DFT aids in the discovery and optimization of electrode materials, solid state electrolytes, and interfacial structures. It provides insight into ion transport pathways, redox stability, voltage profiles, and degradation mechanisms that are crucial for achieving higher energy density, safety, and sustainability. In the biomedical realm, DFT contributes to understanding drug–target interactions, molecular binding mechanisms, surface reactivity of implant materials, and the development of biosensors. Its application in modeling biocompatibility, chemical reactivity under physiological conditions, and electron transfer dynamics supports the design of safer and more effective medical devices, pharmaceuticals, and diagnostic tools. This perspective presents a comprehensive overview of the advances, challenges, and future directions in applying DFT to these two technologically significant sectors. We explore methodological developments such as hybrid functionals, dispersion corrections, ab initio molecular dynamics, and machine learned potentials that enhance the scope and scalability of DFT. Furthermore, we highlight opportunities for integrating DFT with high throughput workflows, multiscale simulations, and experimental validation to enable autonomous material discovery and precision medicine. By bridging fundamental theory with applied research, DFT continues to serve as a linchpin in the innovation pipeline. As this paper illustrates, the convergence of DFT with interdisciplinary approaches offers transformative potential for the next generation of energy and healthcare solutions.