Computational Materials Science

Computational Materials Science: An Introduction covers the essentials of computational science and explains how computational tools and techniques work to help solve materials science problems. The book focuses on two levels of a materials system: the electronic structure level of nuclei and electrons and the atomistic/molecular level. It presents

June Gunn Lee is an emeritus research fellow in the Computational Science Center at the Korea Institute of Science and Technology, where he has worked for 28 years. He has published roughly 70 papers on engineering ceramics and computational materials science. He earned a Ph.D. in materials science and engineering from the University of Utah.

Introduction. Molecular Dynamics. MD Exercises with XMD and LAMMPS. First-Principles Methods. Density Functional Theory, Treating Solids. DFT Exercises with VASP. Appendices. Index.