MSE1701

Aug 8, 2022

Time

Thu 9:10 am - 11:55 am

Homework and tutorials

Course gitlab project

Prerequisite

Calculus, General physics, and Programming language

Required coding language

python or C or Julia or Matlab or even Fortran (at least you know one language)

Grading policy

50% Homework + 25% one exam + 25% final project

Office hour

Friday 4:00pm - 5:30pm

Syllabus and notes

  • week 1: Introduction
    Introduction to computational material science and course miscellaneous

  • week 2: Atomic interactions Introduction
    covalent bond, ionic bond, bond length, bond angle, dihedral angle, Coulomb and weak atomic interaction

  • week 3: Force and structural relaxation
    Force calculation and relaxation method

  • week 4: Mechanism of molecular dynamics (MD)
    MD mechanism and method

  • week 5: Application of MD simulation
    Correlation function and spectroscopy

  • week 6: MD simulation
    Use LAMMPS to simulate water

  • week 7: MD simulation
    Use LAMMPS to simulate metal and semiconductor

  • week 8: Introduction of electronic structure
    Energy band

  • week 9: First-principle calculation and density functional theory (DFT)
    Introduction to first-principle calculation and DFT

  • week 10: Electronic structure and solar cell material
    Use Quantum Espresso (QE) to compute energy band for semiconductor

  • week 11: Computational mechanics
    Us QE to compute material mechanics

  • week 12: Structural relaxation and vibration of metal and low-dimensional material
    Use QE to optimize structure and compute phonons

  • week 13: Structure and electronic structure of polymer; limitation of DFT I
    Use QE to study low-diemensional materials and xc functionals

  • week 14: Surface and catalysis
    Use QE to simulate metal surface and surface reaction

  • week 15: ab initio molecular dynamics; Material database; limitation of DFT II
    Perform ab initio MD and methods beyond Born-Oppenheimer approximation

  • week 16: Monte-Carlo in computational materials
    structure of alloy and growth of crystal by Monte-Carlo, genetic algorithm, and kinetic Monte-Carlo methods