Java® plug-in software is required to run the Java® files in this section. File decompression software, such as Winzip® or StuffIt®, is required to open the .zip files in this section.

Five class lectures are devoted to computer simulation labs. For each lab, students are required to complete a set of assigned problems.

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

Quantum-Espresso: A First-Principles Code (PDF)

Data Files (ZIP) (The ZIP file contains: C.pz-vbc.UPF,, C.scf.j, INPUT_PW.txt, MIT3_320_Lab_Assignment2_2005.sxw, and results-lab2.sxc.)
12 Lab 3: Density Functional Theory II (PDF) Quantum-Espresso

Quantum-Espresso: A First Principles Code, Part 2 (PDF)


Data Files (ZIP) (The ZIP file contains: 4 .in files, 5 .UPF files, 3 .bash files, 8 .j files, and 5 .sh files.)
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:,, run_gulp.j, run_moldy.j, and
21 Lab 5: Monte Carlo (PDF) 2DMC-1.0.jar (JAR)

input_example.txt (TXT)