CHEM 548 Advanced Electronic Structure
For Molecules and Solids
Spring 2023
Syllabus
Room: Noyes Laboratory 157
Period: January 17 – May 3, TR 9:30 – 10:50 AM
Instructor: So Hirata
Email: sohirata@illinois.edu
Phone: 217-244-0629
Office: Noyes Laboratory 355F
Office hours: On appointment
Required text: A. Szabo and N. S. Ostlund, “Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory”
Recommended texts: B. O. Roos, “Lecture Notes in Quantum Chemistry” I and II
T. Helgaker, P. Jørgensen, and J. Olsen, “Molecular Electronic Structure Theory”
N. H. March, W. H. Young, and S. Sampanthar, “The Many-Body Problem in Quantum Mechanics”
I. Shavitt and R. J. Bartlett, “Many-Body Methods in Chemistry and Physics”
R. D. Mattuck, “A Guide to Feynman Diagrams in the Many-Body Problem”
J. J. Sakurai, “Advanced Quantum Mechanics”
Objectives: This course is intended for graduate students who specialize in computational or theoretical quantum chemistry. Its goal is to have students acquire skills essential for developing new computational methodologies broadly applicable to atomic, molecular, solid-state chemistry. This course does not teach how to run computational chemistry programs. Instead, it teaches how to write computational chemistry programs and to derive formulas of the underlying theories. This course interleaves lectures on theories and computer programming projects. The lectures encompass electronic structure methods, introductory band theory, and harmonic and anharmonic vibrational analyses. The programming projects are fun.
Exams: There will be no exams.
Programming reports: There will be three computer programming projects. One or two lectures will introduce each project and students are asked to work on them outside the lecture hours individually or in small groups. Students who are not familiar with programming are strongly encouraged to take advantage of the instructor’s office hours to seek hands-on assistance. Each student must write his/her own research-paper-style report and submit it to the instructor by the due date. Each student must have an access to a basic coding environment (a UNIX or LINUX computer or cluster with a C or Fortran compiler) and will be given one if he/she does not.
Grades: Attendance and class participation 50%. Programming reports 50%. In grading the reports, emphasis will not be placed on the correctness or completeness of the programs written.