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Home > Courses > Materials Science and Engineering > Atomistic Computer Modeling of Materials (SMA 5107) > Video Lectures

Video Lectures

Video lectures
Lec # Topics
1 Introduction and Case Studies
2 Potentials, Supercells, Relaxation, Methodology
3 Potentials 2: Potentials for Organic Materials and Oxides

It's a Quantum World!
4 Lab 1: Energetics and Structure from Empirical Potentials
5 First Principles Energy Methods: The Many-Body Problem
6 First Principles Energy Methods: Hartree-Fock and DFT
7 Technical Aspects of Density Functional Theory
8 Case Studies of DFT
9 Advanced DFT: Success and Failure

DFT Applications and Performance
10 Lab 2: Density Functional Theory I
11 Finite Temperature: Review of Stat Mech and Thermodynamics

Excitations in Materials and How to Sample Them
12 Lab 3: Density Functional Theory II
13 Molecular Dynamics I
14 Molecular Dynamics II
15 Molecular Dynamics III: First Principles
16 Lab 4: Molecular Dynamics
SMA/Cambridge students off-line (no beaming)
17 Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability
18 Monte Carlo Simulation II and Free Energies
19 Free Energies and Physical Coarse-Graining
20 Model Hamiltonions
21 Lab 5: Monte Carlo
22 Ab-Initio Thermodynamics and Structure Prediction
23 Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining
24 Modeling in Industry
25 Case Studies: High Pressure

Conclusions
 
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