27-735 Electronic and Atomistic Simulation Tools
6 units, Carnegie Mellon University
Density functional theory (DFT) is becoming an increasingly popular tool for atomistic simulations to predict the structure and properties of materials, interpret experiments, and discover new materials for a wide range of applications including energy production and storage, catalysis, and electronic/ optical/ magnetic devices. This course will cover the theory of DFT methods and their limitations as well as key details of numerical implementations in DFT codes at a level that would enable students to understand papers and conference presentations reporting DFT simulations and assess their quality. The hands-on component of the course will impart the technical skills required to perform basic functions with a DFT code in a high-performance computing environment. Assessment will be based on literature research and comprehension, writing and presentation skills, and hands-on projects. In addition, this course will emphasize the development of skills important for graduate students, including self-directed literature research, critical thinking, scientific writing, and presentation skills. This course is intended for graduate students and senior undergraduate students with some background in quantum mechanics and solid state physics i.e., students who have taken 27-710 "Quantum Mechanics of Materials" or equivalent courses.
Prerequisites: none listed
Offered: Fall 2026, Fall 2025
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