Computational Materials Science: An Introduction > 공학 특가할인

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
Schrodinger’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