Five class lectures are devoted to computer simulation labs. For each lab, students are required to complete a set of assigned problems.
| LEC # | Topics | RESOURCES | SOLUTIONS |
|---|---|---|---|
| 4 | Lab 1: Energetics and Structure from Empirical Potentials (PDF) |
Gulp: An Empirical Energy Code (PDF) Gillan, M. J. “Calculation of the vacancy formation energy in aluminum.” J Phys: Condens Matter 1 (1989): 689-711. |
|
| 10 | Lab 2: Density Functional Theory I (PDF) |
Quantum-Espresso: A First-Principles Code (PDF) Data Files (ZIP) (The ZIP file contains: C.pz-vbc.UPF, C.scf.in, C.scf.j, INPUT_PW.txt, MIT3_320_Lab_Assignment2_2005.sxw, and results-lab2.sxc.) |
(PDF) |
| 12 | Lab 3: Density Functional Theory II (PDF) |
Quantum-Espresso: A First Principles Code, Part 2 (PDF) INPUT_PW.txt (TXT) Data Files (ZIP) (The ZIP file contains: 4 .in files, 5 .UPF files, 3 .bash files, 8 .j files, and 5 .sh files.) |
(PDF) |
| 16 | Lab 4: Molecular Dynamics (PDF) |
Moldy: Molecular Dynamics (PDF) Morris, J. R., et al. “Melting line of aluminum from simulations of coexisting phases.” Physical Review B 49, no. 5 (1994): 3109-3115. Data Files (ZIP) (The ZIP file contains: Kr.in, Kr_SL.in, run_gulp.j, run_moldy.j, and Kr.restart.store.) |
(PDF) |
| 21 | Lab 5: Monte Carlo (PDF) |
2DMC-1.0.jar (JAR) input_example.txt (TXT) |
