Computational Materials Science

Credits: 3

Purpose of the course:

This lecture is designed to introduce the modern computational material science based on density functional theory (DFT). This lecture covers theoretical concept and practical applications using first-principles calculations within the local density approximation (LDA). The newly developed LDA+U method which takes the strong correlations U into consideration is also demonstrated to have insight into the localized systems. Also the surface and molecular systems are introduced.

Outline:

1.Introduction to CMS and computational package VASP
2.Electronic structure calculations of bulk systems
3.Electronic structures of transition-metal oxides
4.Strong correlations in localized systems
5.LDA+U method and applications
6.Band decomposed density of states and orbital ordering
7.Surface calculations
8.Molecular calculations
Evaluation: hands-on + final exam -- 50%

Useful books:

•“Local Density Theory of Polarizability”, G. D. Mahan and K. R. Subbaswamy (1990).
•“Handbook of The Band Structure of Elemental Solids”, D. A. Papaconstantopoulos (1986).
•“Strong Coulomb Correlations in Electronic Structure Calculations”, V. I. Anisimov (2000)