CSI 787
CSI 787: Computational Materials Science
Fall 2009
Instructor: D.A. Papaconstantopoulos
Location: Research I, Room 302
Time: Wednesday, 4:30pm - 7:10pm
Catalog Description
Covers selected topics in computational aspects of condensed matter, such as methods of electronic structure calculations, surface science, molecular clusters, lattice dynamics, nanomaterials, semiconductors, superconductivity magnetism, Hubbard model, mesoscopic systems, and liquids.
Syllabus
This course covers Density Functional Theory and its applications. Techniques for calculating the electronic structure and total energy of solids will be reviewed. Special emphasis will be given on the augmented plane wave method and on tight-binding approaches including the coherent potential approximation.
Programming simplified versions of band structure methods will be required and instruction of running and interpreting input and output of existing codes will be given. Results for energy bands densities of states and total energies in real systems will be obtained and analyzed.
Applications on semiconductors, superconductors and ferromagnetic materials will be studied.
Grading System
The students have weekly assignments which consist of regular homework or most often analyzing results obtained by running a computational package provided by the instructor.
In the process of this analysis the students are expected to write short computer codes to expand on the results given by the package. These assignments represent 40% of the final grade. There will be a closed book midterm exam on theoretical concepts no derivations of formulae) which carries 20% of the grade. A final report corresponds to the remaining 40% of the grade. This report is designed as a research paper which contains material from the calculations performed during the semester.