Atomistic Computer Modeling of Materials

By Gerbrand Ceder - Massachusetts Institute of Technology
Licence:

Course Description:
This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and transport properties; and coarse-graining approaches and mesoscale models. The course employs case studies from industrial applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of classical force fields, electronic-structure approaches, molecular dynamics, and Monte Carlo.
Lectures:

Lecture 1 - Introduction and Case Studies

 

Lecture 2 - Potentials, Supercells, Relaxation, Methodology

 

Lecture 3 - Potentials 2: Potentials for Organic Materials and Oxides - It's a Quantum World!

 

Lecture 4 - First Principles Energy Methods: The Many-Body Problem

 

Lecture 5 - First Principles Energy Methods: Hartree-Fock and DFT

 

Lecture 6 - Technical Aspects of Density Functional Theory

 

Lecture 7 - Case Studies of DFT

 

Lecture 8 - Advanced DFT: Success and FailureDFT Applications and Performance

 

Lecture 9 - Finite Temperature: Excitations in Materials and How to Sample Them

 

Lecture 10 - Molecular Dynamics I

 

Lecture 11 - Molecular Dynamics II

 

Lecture 12 - Molecular Dynamics III: First Principles

 

Lecture 13 - Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability

 

Lecture 14 - Monte Carlo Simulation II and Free Energies

 

Lecture 15 - Free Energies and Physical Coarse-Graining

 

Lecture 16 - Model Hamiltonions

 

Lecture 17 - Ab-Initio Thermodynamics and Structure Prediction

 

Lecture 18 - Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining

 

Lecture 19 - Case Studies: High PressureConclusions

 

Source: http://academicearth.org/courses/atomistic-computer-modeling-of-materials