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Atomistic Computer Modeling of Materials (SMA 5107) >> Content Detail



Lecture Notes



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 #TopicsANNOTATED sLIDESINSTRUCTORS
1Introduction and Case Studies (PDF)Prof. Gerbrand Ceder
2Potentials, Supercells, Relaxation, Methodology (PDF)(PDF)Prof. Gerbrand Ceder
3Potentials for Organic Materials and Oxides; It's a Quantum World! (PDF - 3.0 MB)(PDF - 3.0 MB)Prof. Gerbrand Ceder

Prof. Nicola Marzari
4Lab 1: Energetics and Structure from Empirical Potentials (PDF)
5First Principles Energy Methods: The Many-Body Problem (PDF)(PDF)Prof. Nicola Marzari
6First Principles Energy Methods: Hartree-Fock and DFT (PDF)(PDF)Prof. Nicola Marzari
7Technical Aspects of Density Functional Theory (PDF)(PDF)Prof. Nicola Marzari
8Case Studies of DFT (PDF)(PDF)Prof. Nicola Marzari
9Advanced DFT - Success and Failure; DFT Applications and Performance (PDF)(PDF)Prof. Nicola Marzari

Prof. Gerbrand Ceder
10Lab 2: Density Functional Theory I
11Finite Temperature - Review of Stat Mech and Thermodynamics; Excitations in Materials and How to Sample Them (PDF)(PDF)Prof. Gerbrand Ceder
12Lab 3: Density Functional Theory II
13Molecular Dynamics I (PDF)(PDF)Prof. Nicola Marzari
14Molecular Dynamics II (PDF)(PDF)Prof. Nicola Marzari
15Molecular Dynamics III: First Principles (PDF - 1.1 MB)(PDF - 1.2 MB)Prof. Nicola Marzari
16Lab 4: Molecular Dynamics
SMA/Cambridge students off-line (no beaming)
17Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability (PDF)(PDF)Prof. Gerbrand Ceder
18Monte Carlo Simulation II and Free Energies (PDF)(PDF)Prof. Gerbrand Ceder
19Free Energies and Physical Coarse-Graining (PDF)(PDF)Prof. Gerbrand Ceder
20Model 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
21Lab 5: Monte CarloProf. Gerbrand Ceder
22Ab-Initio Thermodynamics and Structure Prediction (PDF - 1.3 MB)(PDF - 1.4 MB)Prof. Gerbrand Ceder
23Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining (PDF - 2.8 MB)(PDF - 1.8 MB)Prof. Gerbrand Ceder
24Modeling in IndustryChris Wolverton, Ford Motor Company
25Case Studies - High Pressure; Conclusions (PDF)(PDF)Prof. Nicola Marzari

Prof. Gerbrand Ceder

 








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