Computational Materials Science An Introduction 2nd Edition by June Gunn Lee ISBN 1498749739 978-1498749732

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Product details: 

ISBN 10: 1498749739

ISBN 13: 978-1498749732

Author: 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.

Table of contents: 

1. Introduction
2. Molecular Dynamics
3. MD Exercises with XMD and LAMMPS
4. First-Principles Methods
5. Density Functional Theory
6. Treating Solids
7. DFT Exercises with Quantum Espresso
8. DFT Exercises with VASP
9. DFT Exercises with MedeA-VASP

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