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An efficient first-...
An efficient first-principle approach for electronic structures calculations of nanomaterials
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- Gao, Bin (author)
- KTH,Teoretisk kemi
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- Jiang, Jun (author)
- KTH,Teoretisk kemi
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- Liu, Kai (author)
- KTH,Teoretisk kemi
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- Wu, Ziyu (author)
- Chinese Acad Sci, Inst High Energy Phys, Beijing
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- Lu, Wei (author)
- Chinese Acad Sci, Natl Lab Infrared Phys, Shanghai Inst Tech Phys, Beijing
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- Luo, Yi (author)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- 2007
- 2008
- English.
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In: Journal of Computational Chemistry. - : Wiley. - 0192-8651 .- 1096-987X. ; 29:3, s. 434-444
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- An efficient parallel implementation has been realized for a recently proposed central insertion scheme (Jiang, Liu, Lu, Luo. J Chem Phys 2006,124,214711; J Chem Phys 2006,125, 149902) that allows to calculate electronic structures of nanomaterials at various density functional theory levels. It has adopted the sparse-matrix format for Fock/Kohn-Sham and overlap matrices, as well as a combination of implicitly restarted Arnoldi methods (IRAM) and spectral transformation for computing selected eigenvalues/eigenvectors. A systematic error analysis and control for the proposed method has been provided based on a strict mathematical basis. The efficiency and applicability of the new implementation have been demonstrated by calculations of electronic structures of two different nanomaterials consisting of one hundred thousand electrons.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- nanomaterials; density functional theory; electronic structures; carbon nanotubes; diamondoids
- Theoretical chemistry
- Teoretisk kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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