Link to HTML version of Power Point Slides for Lecture 9a The key ideas are described in the previous lecture. (Link to HTML version of Power Point Slides for Lecture 9). If there is time, we will start lecture 10 on localized orbitals - continued next time.
Link to ABINIT - Open Source Kohn-Sham DFT plane wave code with excellent tutorial and many features.
In this lecture we will have live demonstrations using ABINIT to calculate properties of materials using the plane wave pseudopotential method.
The ABINIT code actually uses the conjugate gradient iterative methods described in Appendices L and M instead of matrix diagonalization methods. For present purposes, we will ignore this feature since it provides the same results as a matrix diagonalization package. (The advantage is that it is more efficient than diagonalization for large problems that require many plane waves (~ 1000 or more). We will emphasize these methods later. The explicit approach used in ABINIT is described in the review by M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients", Rev. Mod. Phys.64, 1045, (1992).
ABINIT also provides many advanced features such as relaxation of atoms (Chapter 18), response functions (Chapter 19), time dependent DFT (Chapter 20), stress (Appendix G), the many-body "GW" method, plotting capabilities, the PAW method (Chapter 13), etc.