Carbon yellow luminescence - Lyons - figure.jpg

Carbon in GaN (J. Lyons and A. Janotti)

Text Box: Materials 279 - Fall 2017
First-principles Calculations for Materials
Time: Tu-Th 11:00-12:15.  Location: Phelps 1417



  • TBA
  • Consultations: by appointment

Note: This page is for informational purposes only and is not updated.  The official course web page is on Gauchospace.


Textbook: Electronic Structure: Basic Theory and Practical Methods, by Richard M. Martin (Cambridge University Press, 2008).


More information about the book, errata, etc, at

Goals: Density-functional theory has made it possible to calculate properties of materials directly from the fundamental equations for the electrons, providing new insights into critical problems in physics, chemistry, and materials science.  This course will cover the basic theory and methods of electronic structure, illustrated with examples of practical computational methods and real-world applications. We will discuss the fundamentals (referring back to original papers), practical implementations, and limitations.

Topics: Band structure of solids; Uniform electron gas and simple metals; Foundations of density functional theory; Exchange and correlation functionals; Solution of the Kohn–Sham equations; Pseudopotentials; Plane wave basis sets; Tight binding; Augmented functions; Quantum molecular dynamics; Response functions; Excitation spectra; Optical properties; Predicting materials properties: bulk, surfaces, interfaces, defects.


•         Assignments                                      30%

–        Practicing methodology

–        Research specific topics

•         Project                                              40% 

•         Final                                                  30%

–        Aimed at testing understanding of material

»        While listening/studying/reading, ask yourself: would I be able to explain this to somebody else?