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An efficient first-...
An efficient first-principle approach for electronic structures calculations of nanomaterials
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- Gao, Bin (författare)
- KTH,Teoretisk kemi
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- Jiang, Jun (författare)
- KTH,Teoretisk kemi
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- Liu, Kai (författare)
- KTH,Teoretisk kemi
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- Wu, Ziyu (författare)
- Chinese Acad Sci, Inst High Energy Phys, Beijing
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- Lu, Wei (författare)
- Chinese Acad Sci, Natl Lab Infrared Phys, Shanghai Inst Tech Phys, Beijing
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- Luo, Yi (författare)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- 2007
- 2008
- Engelska.
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Ingår i: Journal of Computational Chemistry. - : Wiley. - 0192-8651 .- 1096-987X. ; 29:3, s. 434-444
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- nanomaterials; density functional theory; electronic structures; carbon nanotubes; diamondoids
- Theoretical chemistry
- Teoretisk kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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