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

• Main Authors: Ng, Teng Yong, Yeak, S. H., Liew, Kim Meow
• Format: Article
• Published: Institute of Physics Publishing 2008
• Subjects: TJ Mechanical engineering and machinery
• Online Access: http://eprints.utm.my/id/eprint/12521/; http://dx.doi.org/10.1088/0957-4484/19/05/055702

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...