My main research interests is the electronic structure theory of atoms, molecules, and solids. Sometime ago I did some work on micromagnetics simulations.
During the course of my research, my colleagues and I have developed several codes that may be of interest to the scientific comunity.
Sverre Froyen wrote in Berkeley a pseudopotential generation program that was latter modified by Norm Troullier. It has been used by so many people that it should be mostly bug free.
I wrote some subroutines for molecular dynamics and structural optimization. While they are not eficient for classical simulations with large number of particles, they should be quite easy to include in any electronic structure program that computes forces.
While teaching solid state physics I invented a few homework problems for students that required the use of Mathematica . The students liked them as it allowed them to go beyond the paper and pencil problems of traditional textbooks.
Many years ago, I gave a course on density functional theory at the EPF Lausanne. I was supposed to write lecture notes, but I got only half way through it. Click here to get a tared/gziped version of the notes (in TeX).
With Jose Soler and Carlos Balbas we wrote a package for GGA exchange and correlation that could be interfaced with all our programs. Click here to get to the SIESTA home page, where you will find a link (XC) to that package.
Revised 18/9/2014