Highly accurate local basis sets for large-scale DFT calculations in conquest

Abstract

Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1000 atoms). We present a brief overview of the large-scale DFT code conquest, which is capable of modelling such large systems, and discuss approaches to the generation of consistent, well-converged pseudo-atomic basis sets which will allow such large-scale calculations. We present tests of these basis sets for a variety of materials, comparing to fully converged plane wave results using the same pseudopotentials and grids.