Abstract
The localized-density-matrix method (Yokojima, S.; Chen, G. H. Chem. Phys. Lett. 1998, 292, 379) is employed to simulate the optical responses of very large carbon nanotubes and polyacetylene oligomers containing 10 000 carbon atoms. The Pariser−Parr−Pople Hamiltonian is used to describe the π electrons in these systems, and the time-dependent Hartree−Fock approximation is employed to calculate the linear optical responses. In the calculation, the fast multipole method or the cell multipole method is employed to evaluate the effects of Coulomb interaction. It is illustrated that the computational time scales linearly with the system size for carbon nanotubes while high accuracy is achieved.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
