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3.320

Atomistic Computer Modeling of Materials

3-0-9 units · Graduate

Theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. 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 energies and phase transitions. Fluctations and transport properties. Coarse-graining approaches and mesoscale models.

Spring 2005 · Atomistic Computer Modeling of Materials (SMA 5107)

Topics

  • Introduction and Case Studies
  • Potentials, Supercells, Relaxation, Methodology
  • Lab 1: Energetics and Structure from Empirical Potentials
  • First Principles Energy Methods: The Many-Body Problem
  • First Principles Energy Methods: Hartree-Fock and DFT
  • Technical Aspects of Density Functional Theory
  • Case Studies of DFT
  • Lab 2: Density Functional Theory I
  • Lab 3: Density Functional Theory II
  • Molecular Dynamics I
  • Molecular Dynamics II
  • Molecular Dynamics III: First Principles
  • Lab 4: Molecular Dynamics SMA/Cambridge students off-line (no beaming)
  • Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability
  • Monte Carlo Simulation II and Free Energies
  • Free Energies and Physical Coarse-Graining
  • Model Hamiltonions
  • Lab 5: Monte Carlo
  • Ab-Initio Thermodynamics and Structure Prediction
  • Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining
  • Modeling in Industry

Readings

  • Langer, James. “Computing in Physics: Are We Taking It Too Seriously? Or Not Seriously Enough?” Physics Today (July 1999): 11-12.
    Listed reading
  • Daw, M. S., S. M. Foiles, and M. I. Baskes. “The embedded-atom method: a review of theory and applications.” Materials Science Reports 9 (1993): 251-310.
    Listed reading
  • Gibson, J. B., et al. “Dynamics of Radiation Damage.” Physical Review 120, no. 4 (1960): 1229-1253.
    Listed reading
  • Kohanoff, Jorge, and Nikitas Gidopoulos. “Density functional theory: basics, new trends and applications.” Chapter 26 in Handbook of Molecular Physics and Quantum Chemistry . Edited by S. Wilson. Vol. 2, part 5. New York, NY: Wiley and Sons, 2003. ISBN: 9780471623748.
    Listed reading
  • Payne, M. C., M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos. “Iterative minimization techniques for ab-initio total energy calculations: molecular dynamics and conjugate gradients.” Review of Modern Physics 64, no. 1045 (1992): 1045-1097.
    Listed reading
  • Finnis, M. “Interatomic Forces.” Lecture notes presented at Isaac Newton Institute, Cambridge, UK, 6-10 September 1999.
    Listed reading
  • Bransden, B., and C. Joachain. “Summary of Units.” Appendix 11 in Physics of Atoms and Molecules . London, UK: Longman, 1982. ISBN: 9780582444010.
    Listed reading
  • Allen, M. P., and D. J. Tildesley. Computer Simulation of Liquids . New York, NY: Oxford University Press, 1989. ISBN: 9780198556459.
    Listed reading
  • Frenkel, D., and B. Smit. Understanding Molecular Simulation . 2nd ed. San Diego, CA: Academic Press, 2001. ISBN: 9780122673511.
    Listed reading
  • Jensen, F. Introduction to Computational Chemistry . New York, NY: John Wiley & Sons, 1998. ISBN: 9780471984252.
    Listed reading
  • Kaxiras, E. Atomic and Electronic Structure of Solids . Cambridge, UK: Cambridge University Press, 2003. ISBN: 9780521523394.
    Listed reading
  • Martin, R. Electronic Structure: Basic Theory and Practical Methods . Cambridge, UK: Cambridge University Press, 2004. ISBN: 9780521782852.
    Listed reading
  • Phillips, R. Crystals Defects and Microstructures . Cambridge, UK: Cambridge University Press, 2001. ISBN: 9780521793575.
    Listed reading
  • Thijssen, J. M. Computational Physics . Cambridge, UK: Cambridge University Press, 1999. ISBN: 9780521575881.
    Listed reading

Prerequisites & course information

Prereq: 3.030 , 3.20 , 3.23 , or permission of instructor G (Fall) 3-0-9 units

Sources