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.

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

Course Info

Learning Resource Types

theaters Lecture Videos
notes Lecture Notes
assignment_turned_in Problem Sets with Solutions