1 Introduction and Case Studies Prof. Gerbrand Ceder

2 Potentials, Supercells, Relaxation, Methodology Prof. Gerbrand Ceder


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


Advanced DFT: Success and Failure

DFT Applications and Performance

Prof. Nicola Marzari

Prof. Gerbrand Ceder

10 Lab 2: Density Functional Theory I


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

Case Studies: High Pressure


Prof. Nicola Marzari

Prof. Gerbrand Ceder

Course Info

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