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

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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.

Schedule

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

Date	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.band.inp, 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_fcc.in, Al_crack.in, Al_crack.m, Al_eq.m, Al_eq_python_script.py, Al_deform_pythonscript.py	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, OVITO_project_A4.mov, 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

Scope

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

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
Participation	6
Quizzes	9
Project 1 (bash)	20
Project 2 (Quantum Espresso)	20
Project 3 (LAMMPS)	20
Term Project Abstract	5
Term Project	20

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