Special issue: Towards Atomistic Materials Design – Scientific Highlights from the Ψk Network

Abstract

AbstractThe current special issue of physica status solidi (b) contains a collection of Scientific Highlights from the Ψk Network, a large community of European research groups working in the area of ab‐initio materials modelling.Out of the nine Feature and Review Articles presented in this issue, the Feature Article by Peter D. Haynes et al. [1] discusses a recently proposed method for first‐principles quantum‐mechanical calculations (ONETEP) based on density‐functional theory where the computational effort scales only linearly with system‐size. One distinctive feature of this method is that local orbitals used to describe the electronic structure are optimised during the calculation using a basis set equivalent to plane waves. Three of these optimised local orbitals for an oligopeptide are shown in the cover figure.The first author Peter Haynes is a Royal Society University Research Fellow working in the Theory of Condensed Matter group at the Cavendish Laboratory in the University of Cambridge. His scientific interests include the development and application of electronic structure techniques, with an emphasis on linear‐scaling methods.