Computational Materials Science

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
Computational materials science
Methods in computational materials science
Computers





Molecular Dynamics
Introduction
Potentials
Solutions for Newton’s equations of motion
Initialization
Integration/equilibration
Data production





MD Exercises with XMD and LAMMPS
Potential curve of Al
Melting of Ni cluster
Sintering of Ni nanoparticles
Speed distribution of Ar gas: A computer experiment
SiC deposition on Si(001)
Yield mechanism of Au nanowire
Nanodroplet of water wrapped by graphene nanoribbon





First-Principles Methods
Quantum mechanics: The beginning
Schrödinger’s wave equation
Early first-principles calculations





Density Functional Theory
Introduction
Kohn–Sham approach
Kohn–Sham equations
Exchange-correlation functional
Solving Kohn–Sham equations
DFT extensions and limitations





Treating Solids
Pseudopotential approach
Reducing the calculation size
Bloch theorem
Plane-wave expansions
Some practical topics
Practical algorithms for DFT runs





DFT Exercises with VASP
VASP
Pt-atom
Pt-FCC
Convergence tests
Pt-bulk
Pt(111)-surface
Nudged elastic band method
Pt(111)-catalyst
Band structure of silicon
Phonon calculation for silicon





Appendix 1: List of symbols and abbreviations
Appendix 2: Linux basic commands
Appendix 3: Convenient scripts
Appendix 4: The Greek alphabet
Appendix 5: SI prefixes
Appendix 6: Atomic units





Index





References appear at the end of each chapter.