This class will provide an overview of computational chemistry primarily using density functional theory (DFT) to model diverse sets of problems in physics and chemistry ranging from calculating band structures of new materials, looking at vibrational modes of molecules, to understanding chemical reaction path ways. The class will start with a review of Schrödinger’s equation, provide the basis for DFT as a method, and then use DFT in a range of calculations.
Target group: Graduate students in their first three years at ISTA.
Prerequisites: Some knowledge of quantum mechanics
Evaluation: Grading will be based on problem sets and performance on the final project.
Teaching format: The class will consists of lectures, problem sets and a final project which will require using a DFT code to address some unsolved problem from the student’s research area.
ECTS: 3 Year: 2025
Track segment(s):
Elective
Teacher(s):
Latha Venkataraman
Teaching assistant(s):
- Trainer/in: Latha Venkataraman