TR 11:00–12:20pm in 119 English Building
Dallas R. Trinkle (dtrinkle@illinois.edu; 308 MSEB in the west stairwell).
Students will be able to
Roughly every two weeks there will be homework assigned; a set of problems to be worked individually, and uploaded electronically.
In the next few weeks, we will form teams that balance interests, programming ability, and experience. The team will be given (i) a collective grade for a status report and its presentation in class, (ii) a collective grade for the final report, and (iii) a collective grade for the presentation of the final results. For your status report and final report we will use peer review, which will also be part of your grade.
We expect the project itself to take into account:
Prior to the status report, two slides used for this presentation need to be submitted. It needs to outline a problem (Scientific research) and explain what the team will do to solve it (Algorithm development), according to the criteria given above. Also the final reports and the final presentations need to be submitted electronically. Late submissions will be penalized by 50 % for each day late. If you have any questions about the suitability of your project please get in touch with the instructor.
In the final minutes of Thursday’s class, we will conclude with a minute paper which helps to synthesize your understanding of the week’s lectures, think about your questions, and help me adjust content as needed. This will be done electronically using the link: illinois.edu/fb/sec/1088468787. There, you will have three questions:
I will compile the questions, organize them, and may answer or address some of them at the beginning of the following week. Your responses also help me to adjust the course as needed.
Letter grades:
To succeed in this class, you will need to
Obtaining help: The main way to obtain help are through Slack, asking your peers or the instructor. In cases of emergencies related to assignments (e.g., illness) you should contact your professor at the earliest possible opportunity.
I am committed to assisting students requiring special accommodations for circumstances that are registered with the DRES Student Services Department. These formal accommodations should be discussed with me as early as possible in the semester or as soon after DRES approval as possible.
If you are not formally registered with DRES and have anxiety, depression, learning disabilities, or other issues that affect your ability to fully participate and learn in this class, you are encouraged to check-in with me so we can determine together the kind of support you need to thrive in this class. Please set up a meeting with me via email.
I value all students regardless of their background, race, religion (creed), ethnicity, gender, gender expression, age, country of origin, disability status, marital status, sexual orientation, or military status, etc., and am committed to providing a climate of excellence and inclusiveness within all aspects of the course. If there are aspects of your culture or identity that you would like to share with me as they relate to your success in this class, I am happy to meet to discuss. Likewise, if you have any concerns in this area of facing any special issues or challenges, you are encouraged to discuss the matter with me (set up a meeting via email) with an assurance of full confidentiality (only exception being mandatory reporting of academic integrity / code violation and sexual harassment). Harassment or discrimination of any kind will not be tolerated.
The intent is to raise student and instructor awareness of the ongoing threat of bias and racism and of the need to take personal responsibility in creating an inclusive learning environment.
The Grainger College of Engineering is committed to the creation of an anti-racist, inclusive community that welcomes diversity along a number of dimensions, including, but not limited to, race, ethnicity and national origins, gender and gender identity, sexuality, disability status, class, age, or religious beliefs. The College recognizes that we are learning together in the midst of the Black Lives Matter movement, that Black, Hispanic, and Indigenous voices and contributions have largely either been excluded from, or not recognized in, science and engineering, and that both overt racism and micro-aggressions threaten the well-being of our students and our university community.
The effectiveness of this course is dependent upon each of us to create a safe and encouraging learning environment that allows for the open exchange of ideas while also ensuring equitable opportunities and respect for all of us. Everyone is expected to help establish and maintain an environment where students, staff, and faculty can contribute without fear of personal ridicule, or intolerant or offensive language. If you witness or experience racism, discrimination, micro-aggressions, or other offensive behavior, you are encouraged to bring this to the attention of the course director if you feel comfortable. You can also report these behaviors to the Office of the Vice Chancellor for Diversity, Equity and Inclusion (OVCDEI). Based on your report, OVCDEI members will follow up and reach out to students to make sure they have the support they need to be healthy and safe. If the reported behavior also violates university policy, staff in the Office for Student Conflict Resolution may respond as well and will take appropriate action.
Illinois law requires the University to reasonably accommodate its students’ religious beliefs, observances, and practices in regard to admissions, class attendance, and the scheduling of examinations and work requirements. You should examine this syllabus at the beginning of the semester for potential conflicts between course deadlines and any of your religious observances. If a conflict exists, you should notify your instructor of the conflict and follow the procedure at ODOS to request appropriate accommodations. This should be done in the first two weeks of classes.
The University of Illinois is committed to combating sexual misconduct. Faculty and staff members are required to report any instances of sexual misconduct to the University’s Title IX Office. In turn, an individual with the Title IX Office will provide information about rights and options, including accommodations, support services, the campus disciplinary process, and law enforcement options.
A list of the designated University employees who, as counselors, confidential advisors, and medical professionals, do not have this reporting responsibility and can maintain confidentiality, can be found here: wecare.illinois.edu confidentiality.
Other information about resources and reporting is available here: wecare.illinois.edu.
Any student who has suppressed their directory information pursuant to Family Educational Rights and Privacy Act (FERPA) should self-identify to the instructor to ensure protection of the privacy of their attendance in this course. See FERPA info for more information on FERPA.
You are bound by the University Honor Code in this course. Any violation of the Honor Code will result in disciplinary action.
Students are responsible for producing their own work. Collaborative interaction is encouraged, but each student must do their own individual prelecture work, and contribute their own work to the group. Plagiarism will not be tolerated, and verified incidents will result in all parties receiving a zero and formal academic sanctions. Students are responsible for familiarizing themselves with the definition of and penalties for plagiarism in Section I-401 of the UIUC Student Code. Note that plagiarism includes “copying another student’s paper or working with another person when both submit similar papers without authorization to satisfy an individual assignment.”
May occur as deemed necessary by the professor; they will be announced and the updated syllabus posted on the course website.
The Univ. Illinois library has access to a huge variety of electronic
resources; this plus additional online resources will be our references.
Many can be accessed from the library’s website, or via the
campus VPN. Alternatively, you can take advantage of the library proxy.
This is done by appending proxy2.library.illinois.edu to
the web address; when reloaded, you will be asked for Univ. Illinois
authentication, and then will be able to access the resource as if you
were on campus. In general, this authentication is required only once
per session. So, the website
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.025504would become
http://journals.aps.org.proxy2.library.illinois.edu/prl/abstract/10.1103/PhysRevLett.113.025504Alternatively, install the Proxy Bookmarklet which makes it extremely easy to use the proxy. I highly recommend this method.
| Tuesday | Thursday | reading and assignments | topics |
|---|---|---|---|
| 8/26 | 8/28 | M 1.–, SS 1.2 RV 2.– (minus 2.10, 2.15, 2.16) | Introduction, Schrodinger equation |
| 9/2 | 9/3 | RV 3.–, 4.3, 4.4, 4.6, 6.1–6.5 11.3, 12.2 | Solutions to the SE, bra-ket notation |
| 9/9 | 9/11 | M 4.3 | variational principle, symmetry, Bloch’s theorem, spin, Pauli exclusion principle |
| 9/16 | 9/18 | M 3.1, 3.2, 3.6, 3.7 | Many-body problems, Slater determinant, Hartree-Fock |
| 9/23 | 9/25 | M 3.3, 3.4, RV 13.2 | Perturbation theory, forces, Born-Oppenheimer approximation |
| 9/30 | 10/2 | M 5.1, 5.2, 6.2 | Free electron gas, Fermi statistics, Thomas-Fermi |
| 10/9 | M 6.3–6.7, 7.1–7.8 | Hohenberg-Kohn and Kohn-Sham | |
| 10/14 | 10/16 | M 4.1, 4.7, 12.3 | Crystal structures, density of states, empty crystals, tight-binding |
| 10/21 | 10/23 | M 4.2, 4.6, 8.–, 12.1–12.3 | Basis functions, Brillouin zone integration, exchange-correlation functionals |
| 10/28 | 10/30 | M 11.2–11.8, 11.11–11.12, 17.1–17.5 | Pseudopotentials and PAW, full potential methods |
| 11/4 | 11/6 | M 12.7, 13.2 | Real-space grids, self-consistency, iterative diagonalization |
| 11/11 | 11/13 | SS 3.5, 8.– | Total energy, geometry optimization, stress, band structure calculations |
| 11/18 | 11/20 | M 13.5, SS 5.–, 6.3, 9.– | Supercells for defects, elastic constants and phonons, kinetics (NEB and MD), magnetism? |
| no class | Thanksgiving break | ||
| 12/2 | 12/4 | M 9.1–9.4, 9.6–9.7 | Hybrid potentials, dispersion interactions, GGA+U |
| 12/9 | 12/12 | Friday Dec. 12 final project presentations | GW |
Reading assignments correspond with chapters / sections in: M (Martin), SS (Sholl and Steckel), RV (Rajasekar and Velusamy), IL (Ibach and Lueth)
You may want to review the following references to refresh yourself on particular prerequisite topics: