Foundations of Computational Materials Modelling

Modern materials science relies heavily on computer simulations to design and understand new materials before they are ever synthesized in a lab. This course provides a clear, step-by-step introduction to the fundamental concepts of computational materials modelling, making the field accessible to beginners without a heavy background in advanced physics. You will transition from understanding basic atomic structures to predicting how materials behave under different chemical and physical conditions. What you'll learn: Understand the core principles of density functional theory and molecular dynamics; Model atomic structures and predict their structural, thermal, and mechanical properties; Configure simulation parameters and select appropriate interatomic potentials for different material classes; Apply computational workflows to analyze crystal defects and phase stability; Practice interpreting simulated data to draw meaningful conclusions about real-world materials. The course begins with essential terminology, foundational physical concepts, and basic crystal structures before moving into practical simulation methodologies and data analysis workflows. This course is designed for undergraduate students, researchers, and engineers who are new to computational materials science and want to build a solid theoretical and practical foundation. Start your journey into the predictive power of materials simulation today.