UCL Discovery Stage
UCL home » Library Services » Electronic resources » UCL Discovery Stage

Large-Scale DFT Methods for Calculations of Materials with Complex Structures

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. Green open access

[thumbnail of jpsj.91.091011.pdf]
Preview
Text
jpsj.91.091011.pdf - Published Version

Download (9MB) | Preview

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
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
Downloads since deposit
1,235Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item