Computational Materials Science

A much-needed practical introduction for nonspecialists and newcomers to the field, this text covers the essentials of computational science and explains how computational tools and techniques, such as molecular dynamics and first-principles methods, work to help solve materials science problems. It focuses on the electronic structure level of nuclei and electrons and the atomistic/molecular level. Along with numerous worked examples, references, and homework problems, the book presents exercises that employ the most frequently used computer programs in the field: XMD, LAMMPS, and VASP. A solutions manual is available upon qualifying course adoption.