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: 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: 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)


Course Info

Learning Resource Types

theaters Lecture Videos
notes Lecture Notes
assignment_turned_in Problem Sets with Solutions