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 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 Assignments/Comments
Tue Aug 22 Intro, CMSE
Thu Aug 24 Linux, Bash I
Tue Aug 29 Bash II, Bash project
Thu Aug 31 Work on bash Project Abstract V1
Tue Sep 5 DFT Introduction and Theory
Thu Sep 7 DFT Theory II, DFT Practical aspects Abstract V2
Tue Sep 12 DFT Practical aspects II, DFT Walkthrough, H2.scf.inp, H2.relax.inp, Run_Ecut.bash Upload bash project
Thu Sep 14 QE Project,, Al.relax.inp, Al.scf.inp Andre on travel
Quiz 1: Bash (finish before 9/20, 11.59 pm)
Project abstract upload (by 9/20, 11.59 pm)
Tue Sep 19 Work on QE Project
Thu Sep 21 Work on QE Project Andre on travel
Tue Sep 26 LAMMPS Walkthrough, files:,, Al_crack.m, Al_eq.m,, Andre on travel
QE Project figure upload for feedback
Thu Sep 28 LAMMPS Theory and Practice We will do 2 lectures: 2–4.50 pm
Tue Oct 3 LAMMPS Project, Al_shear_xz.in_PARTIAL, Al_tensile.in_PARTIAL,, restart.eq.FCC_screw110 Andre on travel
Thu Oct 5 LAMMPS Project Andre on travel
Quantum Espresso Project (upload here)
Quiz 2: QM (finish before 10/7, 11.59 pm)
Tue Oct 10 LAMMPS Theory and Practice, LAMMPS Project
Thu Oct 12 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)20
Project 2 (Quantum Espresso)20
Project 3 (LAMMPS)20
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