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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| Format: | Article |
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Institute of Physics Publishing
2008
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