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Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on...

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書誌詳細
主要な著者:	Ng, Teng Yong, Yeak, S. H., Liew, Kim Meow
フォーマット:	論文
出版事項:	Institute of Physics Publishing 2008
主題:	TJ Mechanical engineering and machinery
オンライン･アクセス:	http://eprints.utm.my/id/eprint/12521/ http://dx.doi.org/10.1088/0957-4484/19/05/055702
タグ:	タグ追加タグなし, このレコードへの初めてのタグを付けませんか!

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