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 |