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 26 Read and Try: Linux/Bash I Andre on travel
Thu Aug 28 Read and Try: Linux/Bash II Andre on travel
Tue Sep 2 Intro, CMSE, Demonstration and questions: Linux/Bash
Thu Sep 4 DFT Introduction, Bash project, AAPL.csv Abstract V1
Tue Sep 9 DFT Theory, Work on bash Project
Thu Sep 11 Work on bash Project, DFT Practical aspects, DFT Walkthrough, H2.scf.inp, H2.relax.inp, Run_Ecut.bash Abstract V2
Tue Sep 16 QE Project, Al.band.inp, Al.relax.inp, Al.scf.inp Upload bash project
Thu Sep 18 Work on QE Project Quiz 1: Bash (finish before 9/20, 11.59 pm)
Project abstract upload (by 9/20, 11.59 pm)
Tue Sep 23 Work on QE Project
Thu Sep 25 Work on QE Project
Tue Sep 30 LAMMPS Theory I QE Project figure upload for feedback
Thu Oct 2 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 7 LAMMPS Project, Al_shear_xz.in_PARTIAL, Al_tensile.in_PARTIAL, OVITO_project_A4.mov, restart.eq.FCC_screw110
Thu Oct 9 LAMMPS Project Andre on travel
Quantum Espresso Project (upload here)
Quiz 2: QM (finish before 10/11, 11.59 pm)
Tue Oct 14 LAMMPS Project
Thu Oct 16 LAMMPS project 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