This volume provides a comprehensive introduction to computational materials science, focusing on both fundamental theory and practical applications. The book serves as an essential resource for the researchers working at the intersection of materials science and practical computational techniques. The authors present an in-depth examination of the theoretical principles that govern the behaviour and properties of materials in the context of computational analysis, providing a strong connection to the research areas of quantum mechanics, statistical mechanics, and thermodynamics. The book serves as a platform for the materials community interested in the transition to computational methodologies, detailing state-of-the-art simulation and modelling techniques like density functional theory, molecular dynamics, and finite element analysis.