Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 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.
@article{arxiv.1908.02707,
title = {Highly accurate local basis sets for large-scale DFT calculations in CONQUEST},
author = {David R. Bowler and Jack S. Baker and Jack T. L. Poulton and Shereif Y. Mujahed and Jianbo Lin and Sushma Yadav and Zamaan Raza and Tsuyoshi Miyazaki},
journal= {arXiv preprint arXiv:1908.02707},
year = {2019}
}
Comments
14 pages, one figure, submitted to Japan. J. Apple. Phys