Code development

Most simulations are done with codes developed in the group. The latest developments mixed two basis sets, plane-waves and localized atomic orbitals, which have complementary properties in order to use the best features of each. A very useful recent development is the interpolation of the band structure calculated with high accuracy on a coarse grid with plane waves into a fine grid using a modified tight binding method (MTB) developed in the group. The interpolation is much faster than the highly accurate calculation on the fine grid with plane-waves without a loss of accuracy. This is illustrated in the figure of the band structure and density of states of hexagonal graphite, where the results of both methods cannot be distinguished.