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 Reading Description Assignments/Comments
Tue Aug 27 Intro, CMSE, Linux/Bash I
Thu Aug 29 Linux/Bash II
Tue Sep 3 Bash project, get-yahoo-quotes.sh, DFT Introduction and Theory
Thu Sep 5 Work on bash Project Andre on travel
Abstract V1
Tue Sep 10 Work on bash Project, DFT Theory II
Thu Sep 12 Work on bash Project, DFT Practical aspects, DFT Walkthrough, H2.scf.inp, H2.relax.inp, Run_Ecut.bash Abstract V2
Tue Sep 17 QE Project, Al.band.inp, Al.relax.inp, Al.scf.inp Andre on travel
Upload bash project
Thu Sep 19 Work on QE Project Andre on travel
Quiz 1: Bash (finish before 9/20, 11.59 pm)
Project abstract upload (by 9/20, 11.59 pm)
Tue Sep 24 Work on QE Project
Thu Sep 26 Work on QE Project
Tue Oct 1 LAMMPS Theory I QE Project figure upload for feedback
Thu Oct 3 LAMMPS Theory II, LAMMPS Practice and Walkthrough, files: Al_fcc.in, Al_crack.in, Al_crack.m, Al_eq.m, Al_eq_python_script.py, Al_deform_pythonscript.py
Tue Oct 8 LAMMPS Project, Al_shear_xz.in_PARTIAL, Al_tensile.in_PARTIAL, OVITO_project_A4.mov, restart.eq.FCC_screw110
Thu Oct 10 LAMMPS Project Quantum Espresso Project (upload here)
Quiz 2: QM (finish before 10/11, 11.59 pm)
Tue Oct 15 LAMMPS Project
Thu Oct 17 LAMMPS project Andre on travel
LAMMPS project (due: 10/18, 11.59 pm, upload here);
Quiz 3: MD, due 10/18, 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
Participation6
Quizzes9
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