This page presents lecture slides in two versions: the original slides, and annotated slides with markup by the instructors, as captured during the lecture sessions.
Annotated slides are not available for LEC #1. For LEC #3, #9, and #25, only half of the slides were captured in annotated form; the Annotated Slides file for each of these sessions contains some original slides as placeholders.
Lecture notes files
| 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 |