Computational Materials Science: An Introduction

by June Gunn Lee

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

376 pages, Kindle Edition

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