3.320 Atomistic Computer Modeling of Materials (Spring 2005, MIT OCW). Instructors: Professor Gerbrand Ceder and Professor Nicola Marzari.
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September 25, 2023
English
English [CC]
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. (from ocw.mit.edu)
Course Curriculum
- Lecture 01 – Introduction and Case Studies Unlimited
- Lecture 02 – Potentials, Supercells, Relaxation, Methodology Unlimited
- Lecture 03 – Potentials 2: Potentials for Organic Materials and Oxides Unlimited
- Lecture 05 – First Principles Energy Methods: The Many-Body Problem Unlimited
- Lecture 06 – First Principles Energy Methods: Hartree-Fock and DFT Unlimited
- Lecture 07 – Technical Aspects of Density Functional Theory Unlimited
- Lecture 08 – Case Studies of DFT Unlimited
- Lecture 09 – Advanced DFT: Success and Failure; DFT Applications and Performance Unlimited
- Lecture 11 – Finite Temperature: Review of Statistical Mechanics and Thermodynamics Unlimited
- Lecture 13 – Molecular Dynamics I Unlimited
- Lecture 14 – Molecular Dynamics II Unlimited
- Lecture 15 – Molecular Dynamics III: First Principles Unlimited
- Lecture 17 – Monte Carlo Simulations: Application to Lattice Models, Sampling Errors Unlimited
- Lecture 18 – Monte Carlo Simulations II and Free Energies Unlimited
- Lecture 19 – Free Energies and Physical Coarse-Graining Unlimited
- Lecture 20 – Model Hamiltonians Unlimited
- Lecture 22 – Ab-Initio Thermodynamics and Structure Prediction Unlimited
- Lecture 23 – Accelerated Molecular Dynamics Unlimited
- Lecture 25 – Case Studies: High Pressure, Conclusions Unlimited
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