Lecture Notes

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.

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

Course Info

As Taught In
Spring 2005
Learning Resource Types
Lecture Videos
Lecture Notes
Problem Sets with Solutions