Atomistic Computer Modeling of Materials (SMA 5107) | Materials Science and Engineering | MIT OpenCourseWare

Lecture Videos

Lecture 1: Introduction and Case Studies

Lecture 2: Potentials, Supercells, Relaxation, Methodology

Lecture 3: Potentials 2

Lecture 5: First Principles Energy Methods

Lecture 6: First Principles Energy Methods

Lecture 7: Technical Aspects of Density Functional Theory

Lecture 8: Case Studies of DFT

Lecture 9: Advanced DFT - Success and Failure

Lecture 11: Finite Temperature

Lecture 13: Molecular Dynamics I

Lecture 14: Molecular Dynamics II

Lecture 15: Molecular Dynamics III: First Principles

Lecture 17: Monte Carlo Simulations

Lecture 18: Monte Carlo Simulation II

Lecture 19: Free Energies and Physical Coarse-Graining

Lecture 20: Model Hamiltonions

Lecture 22: Ab-Initio Thermodynamics and Structure Prediction

Lecture 23: Accelerated Molecular Dynamics

Lecture 25: Case Studies - High Pressure

Course Info

Instructors

Departments

Materials Science and Engineering

As Taught In

Spring 2005

Level

Graduate

Course Info

Instructors

Departments

Materials Science and Engineering

As Taught In

Spring 2005

Level

Graduate

Topics

Topics

Learning Resource Types

Lecture Notes

Lecture Videos

Problem Set Solutions

Problem Sets

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