| 1 |
Introduction and Case Studies |
| 2 |
Potentials, Supercells, Relaxation, Methodology |
| 3 |
Potentials 2: Potentials for Organic Materials and Oxides
It's a Quantum World! |
| 4 |
Lab 1: Energetics and Structure from Empirical Potentials |
| 5 |
First Principles Energy Methods: The Many-Body Problem |
| 6 |
First Principles Energy Methods: Hartree-Fock and DFT |
| 7 |
Technical Aspects of Density Functional Theory |
| 8 |
Case Studies of DFT |
| 9 |
Advanced DFT: Success and Failure
DFT Applications and Performance |
| 10 |
Lab 2: Density Functional Theory I |
| 11 |
Finite Temperature: Review of Stat Mech and Thermodynamics
Excitations in Materials and How to Sample Them |
| 12 |
Lab 3: Density Functional Theory II |
| 13 |
Molecular Dynamics I |
| 14 |
Molecular Dynamics II |
| 15 |
Molecular Dynamics III: First Principles |
| 16 |
Lab 4: Molecular Dynamics
SMA/Cambridge students off-line (no beaming) |
| 17 |
Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability |
| 18 |
Monte Carlo Simulation II and Free Energies |
| 19 |
Free Energies and Physical Coarse-Graining |
| 20 |
Model Hamiltonions |
| 21 |
Lab 5: Monte Carlo |
| 22 |
Ab-Initio Thermodynamics and Structure Prediction |
| 23 |
Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining |
| 24 |
Modeling in Industry |
| 25 |
Case Studies: High Pressure
Conclusions |