19 episodes

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.

Atomistic Computer Modeling of Materials MIT

    • Technology

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.

    • video
    Lecture 01: Introduction and Case Studies

    Lecture 01: Introduction and Case Studies

    Topics covered: Introduction and Case Studies

    • 1 hr 13 min
    • video
    Lecture 02: Potentials, Supercells, Relaxation, Methodology

    Lecture 02: Potentials, Supercells, Relaxation, Methodology

    Topics covered: Potentials, Supercells, Relaxation, Methodology

    • 1 hr 16 min
    • video
    Lecture 03: Potentials 2: Potentials for Organic Materials and Oxides; It's a Quantum World!

    Lecture 03: Potentials 2: Potentials for Organic Materials and Oxides; It's a Quantum World!

    Topics covered: Potentials 2: Potentials for Organic Materials and Oxides; It's a Quantum World! Note: Lecture 4 was a lab session. No video is available.

    • 1 hr 22 min
    • video
    Lecture 05: First Principles Energy Methods: The Many-Body Problem

    Lecture 05: First Principles Energy Methods: The Many-Body Problem

    Topics covered: First Principles Energy Methods: The Many-Body Problem

    • 1 hr 19 min
    • video
    Lecture 06: First Principles Energy Methods: Hartree-Fock and DFT

    Lecture 06: First Principles Energy Methods: Hartree-Fock and DFT

    Topics covered: First Principles Energy Methods: Hartree-Fock and DFT

    • 1 hr 22 min
    • video
    Lecture 07: Technical Aspects of Density Functional Theory

    Lecture 07: Technical Aspects of Density Functional Theory

    Topics covered: Technical Aspects of Density Functional Theory

    • 1 hr 19 min

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