Highly accurate local basis sets for large-scale DFT calculations in conquest. (1st October 2019)

• Record Type: Journal Article
• Authors: Bowler, David R.; Baker, Jack S.; Poulton, Jack T. L.; Mujahed, Shereif Y.; Lin, Jianbo; Yadav, Sushma; Raza, Zamaan; Miyazaki, Tsuyoshi
• Is Part Of: Japanese journal of applied physics. Volume 58:Number 10(2019)
• Publication Date: 2019-10-01
• Subjects: Physics -- Periodicals; 621.05
• DOI: 10.7567/1347-4065/ab45af
• Languages: English
• ISSNs: 0021-4922

Abstract

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.