Computational Materials Science: An Introduction

by June Gunn Lee

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 computational treatments of these system levels using molecular dynamics (MD) and first-principles methods, since they are most relevant in materials science and engineering. After a general overview of computational science, the text introduces MD methods based on classical mechanics and covers their implementation with run examples of XMD and LAMMPS. The author discusses first-principles methods based on quantum mechanics at an introductory level, using illustrations and analogies to assist students in understanding this difficult subject. The book then describes the density functional theory (DFT)―the first-principles method that can handle materials practically. It also reveals how each orbital of electron leads to particular properties of solids, such as total energy, band structure, and barrier energy. The final chapter implements the DFT into actual calculations with various run examples via the VASP program. Computational methods are contributing more than ever to the development of advanced materials and new applications. For students and newcomers to computational science, this text shows how computational science can be used as a tool for solving materials problems. Further reading sections provide students with more advanced references.

302 pages, Hardcover

First published September 27, 2011

Reviews

[Abdul Muhaymin · Rating 5 out of 5]

At last, I found a book that addresses the issues beginners in this field usually face. I started this book for a project on molecular dynamics but that didn't help. However, for density functional theory, chapter 4 to chapter 6 are extremely helpful. Not only it gives away the basic concepts without involving all the intricacies but also it gives a hands-on approach to DFT in chapter 7 using Quantum ESPRESSO. There is another book on QE that has been published in 2023. Other than that this book is the best resource as a starting point to learn DFT. However, chapter 7 to chapter 9 is not recommended not because they are poorly written, but because DFT is meant to be learned by doing. So a youtube tutorial is much helpful in this case. And in some places, the book's instruction is not compatible with the updated version of QE.

[Nattapon Chotsisuparat · Rating 5 out of 5]

Computational Materials Science 2nd Edition by June Gunn Lee. Not many textbooks teach you about VASP and DFT in detail. So, most people end up learning VASP through Youtube, VASPwiki or Google.
The good news is that this textbook actually covers both VASP and DFT something very few books do. That's why I give it a rating of 5/5. If you want to learn about VASP, I think this book will help you a lot.

[Santy · Rating 5 out of 5]

If you are a DFT person, this is the book for you.
Short and crisp. A fine presentation of computational tools using classical and quantum ways.
DFT and VASP basics are covered in an excellent manner.

[Digvijay]

nothing