期刊
JAPANESE JOURNAL OF APPLIED PHYSICS
卷 58, 期 10, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.7567/1347-4065/ab45af
关键词
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资金
- New Energy and Industrial Technology Development Organization of Japan (NEDO) Grant [P16010]
- MEXT
- JSPS [18H01143, 17H05224]
- EPSRC [EP/K013564/1, EP/P020194, EP/P022561/1]
- World Premier International Research Centre Initiative (WPI Initiative) on Materials Nanoarchitectonics (MANA)
- Grants-in-Aid for Scientific Research [18H01143, 17H05224] Funding Source: KAKEN
- EPSRC [1783919, EP/K013564/1, EP/P022103/1, EP/P022561/1] Funding Source: UKRI
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. (C) 2019 The Japan Society of Applied Physics
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