MM5003: Atomistic Modeling of Materials

• Theory – From Quantum Mechanics to Density Functional Theory
• Density Functional Theory (DFT) – nuts & bolts
  • Reciprocal space total energy formalism
  • Approximations – k-point sampling, pseudopotentials, exchange-correlation
• Simple molecules & solids
  • Structure
  • Geometry optimization
  • Vibrations
• Surface science
  • Periodic boundary conditions, relaxation, reconstruction, surface energy
  • Chemisorption and reaction on surfaces
• Chemical processes & transition state theory
  • First-principles Thermodynamics
  • Phase diagrams
  • Thermal properties –thermal expansion
  • Ab-initio Molecular dynamics
• Electronic structure
  • Band structure, band gap
  • Magnetism
• Response functions – elastic, dielectric, piezoelectric constants
• Defect in materials
  • Point defects
  • Dislocations
• Accuracy of DFT