Atomistic Computer Modeling of Materials (SMA 5107)

Video Lectures

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