Atomistic Computer Modeling of Materials (SMA 5107)

Calendar

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