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Atomistic Computer Modeling of Materials

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  • 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.

    About Prof. Gerbrand Ceder, Prof. Nicola Marzari

    Prof. Nicola Marzari is Ph.D. in Physics, Cambridge University (UK), 1996. Prof. Gerbrand Ceder PhD Materials Science, University of California, Berkeley, 1991

    Note: Contents for this page are Licensed from http://ocw.mit.edu under the Creative Commons Attribution Share-Alike license.

    School
    Massachusetts Institute of Technology

    Course Code
    3.320

    Date Taught
    Spring/Summer 2005

    Level
    Graduate (First Year)
  • Objective

    The class is aimed at beginning graduate students and will introduce a variety of methods used in different fields of materials science.

    Organization

    Two 90 minute lectures with some lectures replaced by a laboratory.

    Five lab assignments approximately every two or three weeks.

    Grading

    Grading is based on the lab assignments. There are no exams.

    Textbooks

    There is no required book for the course. Following are some suggested reference works; additional references are provided in lecture.

    Allen, M. P., and D. J. Tildesley. Computer Simulation of Liquids. New York, NY: Oxford University Press, 1989. ISBN: 9780198556459.

     Frenkel, D., and B. Smit. Understanding Molecular Simulation. 2nd ed. San Diego, CA: Academic Press, 2001. ISBN: 9780122673511.

     Jensen, F. Introduction to Computational Chemistry. New York, NY: John Wiley & Sons, 1998. ISBN: 9780471984252.

    Kaxiras, E. Atomic and Electronic Structure of Solids. Cambridge, UK: Cambridge University Press, 2003. ISBN: 9780521523394.

    Martin, R. Electronic Structure: Basic Theory and Practical Methods. Cambridge, UK: Cambridge University Press, 2004. ISBN: 9780521782852.

    Phillips, R. Crystals Defects and Microstructures. Cambridge, UK: Cambridge University Press, 2001. ISBN: 9780521793575.

     Thijssen, J. M. Computational Physics. Cambridge, UK: Cambridge University Press, 1999. ISBN: 9780521575881.

    Simulation Software

    Quantum-Espresso is GNU Open Source quantum mechanical simulation software, used in the Labs and to create some lecture materials.


    Lec #     Topics                                                                                           INSTRUCTORS  

    1             Introduction and Case Studies                                                        Prof. Gerbrand Ceder  

    2             Potentials, Supercells, Relaxation, Methodology                                Prof. Gerbrand Ceder  

    3             Potentials 2: Potentials for Organic Materials and Oxides                    Prof. Gerbrand Ceder

                       Prof. Nicola Marzari

    4             Lab 1: Energetics and Structure from Empirical Potentials                          

    5             First Principles Energy Methods: The Many-Body Problem                 Prof. Nicola Marzari      

    6             First Principles Energy Methods: Hartree-Fock and DFT                    Prof. Nicola Marzari      

    7             Technical Aspects of Density Functional Theory                               Prof. Nicola Marzari      

    8             Case Studies of DFT                                                                    Prof. Nicola Marzari      

    9             Advanced DFT: Success and Failure                                              Prof. Nicola Marzari

    DFT Applications and Performance                                                     Prof. Gerbrand Ceder  

    10           Lab 2: Density Functional Theory I                         

    11           Finite Temperature: Review of Stat Mech and Thermodynamics

    Excitations in Materials and How to Sample Them                                Prof. Gerbrand Ceder  

    12           Lab 3: Density Functional Theory II                        

    13           Molecular Dynamics I                                                                  Prof. Nicola Marzari      

    14           Molecular Dynamics II                                                                 Prof. Nicola Marzari      

    15           Molecular Dynamics III: First Principles                                         Prof. Nicola Marzari      

    16           Lab 4: Molecular Dynamics

    SMA/Cambridge students off-line (no beaming)                           

    17           Monte Carlo Simulations: Application to Lattice Models,

     Sampling Errors, Metastability                                                          Prof. Gerbrand Ceder    

    18           Monte Carlo Simulation II and Free Energies                                   Prof. Gerbrand Ceder  

    19           Free Energies and Physical Coarse-Graining                                   Prof. Gerbrand Ceder  

    20           Model Hamiltonions                                                                      Prof. Nicola Marzari      

    21           Lab 5: Monte Carlo                                                                       Prof. Gerbrand Ceder  

    22           Ab-Initio Thermodynamics and Structure Prediction                          Prof. Gerbrand Ceder  

    23           Accelerated Molecular Dynamics, Kinetic Monte Carlo,

    and Inhomogeneous Spatial Coarse Graining                                      Prof. Gerbrand Ceder  

    24           Modeling in Industry                                                    Chris Wolverton, Ford Motor Company              

    25           Case Studies: High Pressure, Conclusions                   Prof. Nicola Marzari, Prof. Gerbrand Ceder



  • Lectures
    Atomistic Computer Modeling of Materials - Lecture 1 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 2 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 3 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 5 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 6 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 7 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 8 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 9 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 11 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 13 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 14 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 15 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 17 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 18 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 19 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 20 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 22 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 23 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
    Atomistic Computer Modeling of Materials - Lecture 25 - Prof. Gerbrand Ceder, Prof. Nicola MarzariView
  • DescriptionTypeLink
    Lab 1 - Energetics and Structure from Empirical PotentialsDownloadClick
    Lab 2: Density Functional Theory I DownloadClick
    Lab 3: Density Functional Theory IIDownloadClick
    Lab 4: Molecular DynamicsDownloadClick
    Lab 5: Monte CarloDownloadClick
    Gulp: An Empirical Energy Code For Lab 1DownloadClick
    Quantum-Espresso: A First-Principles Code For Lab 2DownloadClick
    Quantum-Espresso: A First Principles Code, Part 2 For Lab 3DownloadClick
    INPUT_PW.txt For Lab 3DownloadClick
    Moldy: Molecular Dynamics For Lab 4DownloadClick
    2DMC-1.0.jar For Lab 5DownloadClick
    input_example.txt for Lab 5DownloadClick
    Solution for Lab 2DownloadClick
    Solution for Lab 3DownloadClick
    Solution for Lab 4DownloadClick
  • DescriptionTypeLink
    Course Materials DownloadDownloadClick
  • DescriptionTypeLink
    Lecture Note 1DownloadClick
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    Lecture 23 SlidesDownloadClick
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