O(N) algorithms in tight-binding molecular-dynamics simulations of the electronic structure of carbon nanotubes

摘要

The O(N) and parallelization techniques have been successfully applied intight-binding molecular-dynamics simulations of single-walled carbon nanotubes(SWNTs) of various chiralities. The accuracy of the O(N) description is foundto be enhanced by the use of basis functions of neighboring atoms (buffer). Theimportance of buffer size in evaluating the simulation time, total energy, andforce values together with electronic temperature has been shown. Finally,through the local density of state results, the metallic and semiconductingbehavior of (10x10) armchair and (17x0) zigzag SWNT s, respectively, has beendemonstrated.