Expanding the Scope of Electronic-Structure Theory
December 16, 2020•
R. Godby/University of York
Figure 1: The diffraction patterns on the right are the Fourier transforms of the crystal structures on the left. (Top) A normal periodic solid. (Bottom) A spatially modulated version of the solid: each diffraction peak on the right becomes decorated with a small number of “satellite” peaks that reflect the nature of the spatial modulation. The new method effectively harnesses this concept of satellite peaks to give an efficient way of calculating and storing the electron wave functions, charge density, and magnetization density of a modulated solid, especially when the modulation is on a long length scale.The diffraction patterns on the right are the Fourier transforms of the crystal structures on the left. (Top) A normal periodic solid. (Bottom) A spatially modulated version of the solid: each diffraction peak on the right becomes decorated with a sm. Show more