MAT 790

Statistical Applications in Materials Science

The course aims at providing practical applications of statistical analyses as implemented in atomistic-based computational materials science. The general scopes of this course will include electronic structure calculations, molecular dynamics, Monte-Carlo simulations and structure predictions. The course will highlight a variety of modeling techniques designed for materials processes and/or fundamental materials properties e.g. deposition processes and diffusion mechanisms with the help of post-processing statistical analysis tools and visual aids. Students will use access to Nanohub.org and the supercomputer clusters at XSEDE to perform the atomistic simulations.





Covered Topics:

  1. Basics Molecular Dynamics (MD)

  2. MD and  Statistical Analyses

  3. MD: Property Calculations

  4. MD: Chemical Interactions

  5. Basics Monte Carlo Simulations        

  6. Hard Sphere Monte Carlo

  7. Kinetic Monte Carlo                              

  8. MC and Phase Transition

  9. Ising Model    

  10. Basics Computational Quantum Mechanics              

  11. The Many Body Problem

  12. Hartree-Fock Calculation Methods                      

  13. Beyond Hartree-Fock 

  14. Tight Binding Method

  15. Concept of Density Functional Theory           

  16. Technical Aspects of DFT for Solids

  17. Case Studies of DFT Calculations                     

  18. Applications of Genetic Algorithms in Materials Science

  19. Crystal Structure Predictions