MSE404 :: MatSE Illinois :: University of Illinois at Urbana-Champaign


Online discussion forum

This class uses the CampusWire System for announcements, updates, and all communication between the instructor, TA, and students. Please visit this page to access it.

Excused Absences

Excused absences may be requested by filling out the Excused Absences form. For more information, please read the course syllabus.


All lectures will be recorded and the recordings will be posted under this link.

Date Reading Description Assignment due
Tue Aug 24 Intro, CMSE
Thu Aug 26 Linux, Bash I
Tue Aug 31 Linux, Bash II
Thu Sep 2 Intro DFT
Tue Sep 7 DFT theory II, Practical aspects
Thu Sep 9 Work on bash Project
Tue Sep 14 Practical aspects, DFT Walkthrough, H2.scf.inp, H2.relax.inp, Run_Ecut.bash Bash project (Upload here)
Thu Sep 16 QE Project,, Al.relax.inp, Al.scf.inp Quiz 1: Bash, finish before 9/20, 11.59 pm; Project abstract upload (by 9/20, 11.59 pm)
Tue Sep 21 Work on QE Project
Thu Sep 23 Molecular Dynamics Theory
Tue Sep 28 LAMMPS Theory and Practice
Thu Sep 30 LAMMPS Theory and Practice, files:,, Al_crack.m, Al_eq.m, Al_eq_python,
Tue Oct 5 LAMMPS Walkthrough, LAMMPS Project, Al_shear_xz.in_PARTIAL, Al_tensile.in_PARTIAL,, restart.eq.FCC_screw110 Quantum Espresso Project (upload here)
Thu Oct 7 LAMMPS Project Quiz 2: QM, finish before 10/7, 11.59 pm; Visualization Bonus Project (upload here)
Tue Oct 12 LAMMPS Project
Thu Oct 14 LAMMPS project LAMMPS project (due: 10/22, 11.59 pm, upload here);
Quiz 3: MD, due 10/19, 11.59 pm;
Term project (due: 10/25, 11.59 pm, Upload here)

Course Description


This half semester course will provide hands-on experience with popular microscopic computational materials science and engineering software through project-based learning in electronic structure calculation (Quantum Espresso) and molecular simulation (LAMMPS). Students will also develop proficiency in the command line interface and bash shell scripting. The course will prioritize the physical principles underlying the software to confer an understanding of their applicability and limitations, and hands-on immersive praxis to give students the confidence and expertise to independently use these tools. Aluminum will serve as a pervasive subject of study to expose students to its analysis at different levels of theory in the Computational Materials Science and Engineering (CMSE) paradigm, and illustrate couplings between these different levels of theory and computation in the spirit of ICME (Integrated Computational Materials Engineering).

Course Grading


Your final grade for this class will be based upon your total score on all the components of the course. Please consult the course syllabus for details on particular components.

Course Component Percentage of total
Project 1 (bash)22
Project 2 (Quantum Espresso)22
Project 3 (LAMMPS)22
Term Project Abstract5
Term Project20

Final Grade

The following cutoff table will be used to calculate final scores.

Final Grade Minimum Points
A+ 98
A 95
A– 92.5
B+ 87.5
B 85
B– 80
C+ 77.5
C 75
C– 66.7
D+ 58.3
D 50
D– 30
F <30