Bowler, DR;
Baker, JS;
Poulton, JTL;
Mujahed, SY;
Lin, J;
Yadav, S;
Raza, Z;
(2019)
Highly accurate local basis sets for large-scale DFT calculations in conquest.
Japanese Journal of Applied Physics
, 58
(10)
, Article 100503. 10.7567/1347-4065/ab45af.
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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.
| Type: | Article |
|---|---|
| Title: | Highly accurate local basis sets for large-scale DFT calculations in conquest |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.7567/1347-4065/ab45af |
| Publisher version: | https://doi.org/10.7567/1347-4065/ab45af |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10085412 |
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