Special Issue Current Trends in Electronic Structure: Real‐space, Embedding and Linear Scaling Techniques

Abstract

AbstractThis Special Issue of physica status solidi (b) is devoted to the topic of first‐principles simulation of solids, liquids and complex matter and presents articles on the progress in linear scaling methods, electronic transport, simulation of STM images, and time‐dependent DFT methods.The cover picture is taken from the paper by Torsti et al. and shows an isosurface of the positron density localized at a Ga vacancy in GaN [1]. The positron state is calculated by the real‐space code Mika/doppler based on the Rayleigh‐quotient multigrid method. The code predicts positron lifetimes and momentum densities of annihilating electron–positron pairs measured in positron annihilation spectroscopy for defects in solids.