Computational Materials Science is the use of computational techniques to understand and predict the properties and behaviors of materials at the atomic or molecular level. It involves the application of simulations, modeling, and data analysis to study materials' mechanical, thermal, electrical, and chemical properties. Key methods include density functional theory (DFT), molecular dynamics (MD), and Monte Carlo simulations. This field helps design new materials with desired properties for applications in electronics, energy, and manufacturing. It plays a critical role in accelerating material discovery and innovation in industries such as aerospace, automotive, and nanotechnology.