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


Online discussion forum

This class uses the Canvas Learning Management 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 27 Linux, Bash I
Thu Aug 29 Intro, CMSE
Tue Sep 3 Linux, Bash II
Thu Sep 5 Intro DFT
Tue Sep 10 DFT theory II, Practical aspects
Thu Sep 12 DFT practical aspects II, Walkthrough, H2.scf.inp, H2.relax.inp, Run_Ecut.bash Bash project (Upload here)
Tue Sep 17 Finish Walkthrough
Thu Sep 19 QE Project,, Al.relax.inp, Al.scf.inp Quiz 1: Bash, finish before 9/24, 11.59 pm; Project abstract upload (by 9/20, 11.59 pm)
Tue Sep 24 Work on QE Project
Thu Sep 26 Travel
Tue Oct 1 Molecular Dynamics Theory
Thu Oct 3 LAMMPS Theory and Practice (makeup class), files:,, Al_crack.m, Al_eq.m Quantum Espresso Project (upload here)
Tue Oct 8 Walkthrough
Thu Oct 10 LAMMPS Project, Al_shear_xz.in_PARTIAL, Al_tensile.in_PARTIAL,, restart.eq.FCC_screw110 Quiz 2: QM, finish before 10/10, 11.59 pm
Tue Oct 15 LAMMPS Project, (Travel)
Thu Oct 17 LAMMPS project LAMMPS project (due: 10/21, 11.59 pm, upload here);
Quiz 3: MD, due 10/21, 11.59 pm;
Term project (due: 10/21, 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 Project25

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