Optimized multi-site local orbitals in the large-scale DFT program CONQUEST
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- Ayako Nakata
- International Center for Young Scientists (ICYS)
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- David R. Bowler
- Department of Physics & Astronomy
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- Tsuyoshi Miyazaki
- Department of Physics & Astronomy
抄録
<p>Newly introduced numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST improves the accuracy and stability of the support functions with small cutoffs.</p>
収録刊行物
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- Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics 17 (47), 31427-31433, 2015
Royal Society of Chemistry (RSC)
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詳細情報 詳細情報について
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- CRID
- 1360848658523985152
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- ISSN
- 14639084
- 14639076
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- データソース種別
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- Crossref
- KAKEN