MSE404 :: MatSE Illinois :: University of Illinois at Urbana-Champaign
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This class uses Piazza for announcements, updates, and all communication between the instructor, TA, and students. Please visit this page to register.
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 | Assignment due |
---|---|---|---|
Tue Aug 28 | Linux, Bash I | ||
Thu Aug 30 | Linux, Bash II | ||
Tue Sep 4 | Intro, CMSE | ||
Thu Sep 6 | Intro DFT | ||
Tue Sep 11 | DFT practical aspects | ||
Thu Sep 13 | DFT practical aspects II, Walkthrough, H2.scf.inp, H2.relax.inp, Run_Ecut.bash | Bash project (Upload here) | |
Tue Sep 18 | Finish Walkthrough | ||
Thu Sep 20 | QE Project, Al.band.inp, Al.relax.inp, Al.scf.inp | Quiz 1: Bash, finish before 9/21, 11.59 pm; Project abstract upload | |
Tue Sep 25 | Molecular Dynamics Theory | ||
Thu Sep 27 | Work on QE Project | ||
Tue Oct 2 | Travel | ||
Thu Oct 4 | LAMMPS Theory and Practice (makeup class), files: Al_fcc.in Al_crack.in Al_crack.m Al_eq.m | Quantum Espresso Project (upload here) | |
Tue Oct 9 | Walkthrough | ||
Thu Oct 11 | LAMMPS Project, Al_shear_xz.in_PARTIAL, Al_tensile.in_PARTIAL, OVITO_project_A4.mov, restart.eq.FCC_screw110 (Travel) | Quiz 2: QM, finish before 10/11, 11.59 pm | |
Tue Oct 16 | LAMMPS Project | ||
Thu Oct 18 | LAMMPS project | LAMMPS project (due: 10/22, 11.59 pm, upload here);Quiz 3: MD, due 10/22, 11.59 pm; Term project (due: 10/22, 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 |
---|---|
Attendance | 5 |
Quizzes | 10 |
Project 1 (bash) | 20 |
Project 2 (Quantum Espresso) | 20 |
Project 3 (LAMMPS) | 20 |
Term Project | 25 |
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 |