This book describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can adv

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavio

Modeling and simulation play an ever increasing role in the development and optimization of materials. Computational Materials Science presents the most importa

Advanced materials are essential for economic security and human well-being, with applications in industries aimed at addressing challenges in clean energy, nat

Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates o