- 376 pages
- English
- ePUB (mobile friendly)
- Available on iOS & Android
About This Book
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.
Frequently asked questions
Information
Table of contents
- Cover
- Half Title
- Title Page
- Copyright Page
- Dedication
- Contents
- Preface
- Author
- Chapter 1 Introduction
- Chapter 2 Molecular dynamics
- Chapter 3 MD exercises with XMD and LAMMPS
- Chapter 4 First-principles methods
- Chapter 5 Density functional theory
- Chapter 6 Treating solids
- Chapter 7 DFT exercises with Quantum Espresso
- Chapter 8 DFT exercises with VASP
- Chapter 9 DFT exercises with MedeA-VASP
- Appendix A: List of symbols and abbreviations
- Appendix B: Linux basic commands
- Appendix C: Convenient scripts
- Appendix D: The Greek alphabet
- Appendix E: SI prefixes
- Appendix F: Atomic units
- Index