Nakata, Ayako;
Bowler, David R;
Miyazaki, Tsuyoshi;
(2022)
Large-Scale DFT Methods for Calculations of Materials with Complex Structures.
Journal of the Physical Society of Japan
, 91
(9)
, Article 091011. 10.7566/JPSJ.91.091011.
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Abstract
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the multi-site support function (MSSF) method, in the CONQUEST code. MSSFs are linear combinations of the basis functions which belong to a group of atoms in a local region. The method can reduce the computational time while preserving accuracy. The accuracy of MSSFs has been assessed for bulk Si, Al, Fe and NiO and hydrated DNA, which demonstrate the applicability of the MSSFs for varied materials. The applications of MSSFs on large systems with several thousand atoms, which have complex interfaces and non-periodic structures, indicate that the MSSF method is promising for precise investigations of materials with complex structures.
Type: | Article |
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Title: | Large-Scale DFT Methods for Calculations of Materials with Complex Structures |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.7566/JPSJ.91.091011 |
Publisher version: | http://dx.doi.org/10.7566/JPSJ.91.091011 |
Language: | English |
Additional information: | © 2022 The Author(s). This article is published by the Physical Society of Japan under the terms of the Creative Commons Attribution 4.0 License (http://creativecommons.org/licenses/by/4.0/). |
UCL classification: | 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 UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10155306 |
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