| Lec # | Topics | ANNOTATED sLIDES | INSTRUCTORS |
|---|---|---|---|
| 1 | Introduction and Case Studies (PDF) | Prof. Gerbrand Ceder | |
| 2 | Potentials, Supercells, Relaxation, Methodology (PDF) | (PDF) | Prof. Gerbrand Ceder |
| 3 | Potentials for Organic Materials and Oxides; It's a Quantum World! (PDF - 3.0 MB) | (PDF - 3.0 MB) | Prof. Gerbrand Ceder Prof. Nicola Marzari |
| 4 | Lab 1: Energetics and Structure from Empirical Potentials (PDF) | ||
| 5 | First Principles Energy Methods: The Many-Body Problem (PDF) | (PDF) | Prof. Nicola Marzari |
| 6 | First Principles Energy Methods: Hartree-Fock and DFT (PDF) | (PDF) | Prof. Nicola Marzari |
| 7 | Technical Aspects of Density Functional Theory (PDF) | (PDF) | Prof. Nicola Marzari |
| 8 | Case Studies of DFT (PDF) | (PDF) | Prof. Nicola Marzari |
| 9 | Advanced DFT - Success and Failure; DFT Applications and Performance (PDF) | (PDF) | 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 (PDF) | (PDF) | Prof. Gerbrand Ceder |
| 12 | Lab 3: Density Functional Theory II | ||
| 13 | Molecular Dynamics I (PDF) | (PDF) | Prof. Nicola Marzari |
| 14 | Molecular Dynamics II (PDF) | (PDF) | Prof. Nicola Marzari |
| 15 | Molecular Dynamics III: First Principles (PDF - 1.1 MB) | (PDF - 1.2 MB) | Prof. Nicola Marzari |
| 16 | Lab 4: Molecular Dynamics SMA/Cambridge students off-line (no beaming) | ||
| 17 | Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability (PDF) | (PDF) | Prof. Gerbrand Ceder |
| 18 | Monte Carlo Simulation II and Free Energies (PDF) | (PDF) | Prof. Gerbrand Ceder |
| 19 | Free Energies and Physical Coarse-Graining (PDF) | (PDF) | Prof. Gerbrand Ceder |
| 20 | Model Hamiltonions (PDF 1 of 2 - 1.1 MB) (PDF 2 of 2 - 2.5 MB) | (PDF 1 of 2 - 1.1 MB) (PDF 2 of 2 - 2.9 MB) | Prof. Nicola Marzari |
| 21 | Lab 5: Monte Carlo | Prof. Gerbrand Ceder | |
| 22 | Ab-Initio Thermodynamics and Structure Prediction (PDF - 1.3 MB) | (PDF - 1.4 MB) | Prof. Gerbrand Ceder |
| 23 | Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining (PDF - 2.8 MB) | (PDF - 1.8 MB) | Prof. Gerbrand Ceder |
| 24 | Modeling in Industry | Chris Wolverton, Ford Motor Company | |
| 25 | Case Studies - High Pressure; Conclusions (PDF) | (PDF) | Prof. Nicola Marzari Prof. Gerbrand Ceder |