Course MSE 4107
Computational Materials Science
Course Outline
Density Functional Theory
• Introduction
• Kohn- Sham Approach
• Kohn-Sham Equations
• Exchange correlation functional
• Solving Kohn-Sham equations
• DFT extensions and limitations
• DFT exercises with quantum espresso
• Quantum espresso
• Si2-convergence test
• Si2-band
• Si7- vacancy
• Si7- vacancy diffusion
Mesoscopic Methods
• Cellular automata
• Phase field methods
• Conserved and non-conserved order parameters
• Governing equations
• One dimensional phase field calculation
• Free energy of an interface
• Local free energy functions
• Other applications in materials research
Reference Book: Computational Materials Science, An Introduction
By June Gunn Lee