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