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Materials Science and Engineering
Atomistic Computer Modeling of Materials (SMA 5107)
Lecture 1: Introduction and Case Studies
Lecture 2: Potentials, Supercells, Relaxation, Methodology
Lecture 3: Potentials 2
Lecture 5: First Principles Energy Methods
Lecture 6: First Principles Energy Methods
Lecture 7: Technical Aspects of Density Functional Theory
Lecture 8: Case Studies of DFT
Lecture 9: Advanced DFT - Success and Failure
Lecture 11: Finite Temperature
Lecture 13: Molecular Dynamics I
Lecture 14: Molecular Dynamics II
Lecture 15: Molecular Dynamics III: First Principles
Lecture 17: Monte Carlo Simulations
Lecture 18: Monte Carlo Simulation II
Lecture 19: Free Energies and Physical Coarse-Graining
Lecture 20: Model Hamiltonions
Lecture 22: Ab-Initio Thermodynamics and Structure Prediction
Lecture 23: Accelerated Molecular Dynamics
Lecture 25: Case Studies - High Pressure
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