Wave packet dynamical calculations for carbon nanostructures

Géza I. Márk, Péter Vancsó, László P. Biró, Dmitry G. Kvashnin, Leonid A. Chernozatonskii, Andrey Chaves, Khamdam Yu Rakhimov, Philippe Lambin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)


Wave packet dynamics is an efficient method of computational quantum mechanics. Understanding the dynamics of electrons in nanostructures is important in both interpreting measurements on the nano-scale and for designing nanoelectronics devices. The time dependent dynamics is available through the solution of the time dependent Schrödinger- or Dirac equation. The energy dependent dynamics can be calculated by the application of the time-energy Fourier transform. We performed such calculations for various sp2 carbon nanosystems, e.g. graphene grain boundaries and nanotube networks. We identified the global- and local structural properties of the system which influence the transport properties, such as the structures, sizes, and relative angles of the translation periodic parts, and the microstructure of the interfaces between them. Utilizing modified dispersion relations makes it possible to extend the method to graphene like materials as well.

Original languageEnglish
Title of host publicationFundamental and Applied Nano-Electromagnetics
EditorsAntonio Maffucci, Sergey A. Maksimenko
PublisherSpringer Verlag
Number of pages14
ISBN (Print)9789401774888
Publication statusPublished - Jan 1 2016
EventWorkshop on Fundamental and Applied Nanoelectromagnetics, 2015 - Minsk, Belarus
Duration: May 25 2015May 27 2015

Publication series

NameNATO Science for Peace and Security Series B: Physics and Biophysics
ISSN (Print)1874-6500


OtherWorkshop on Fundamental and Applied Nanoelectromagnetics, 2015



  • Graphene
  • Quantum tunneling
  • Wave packet dynamics

ASJC Scopus subject areas

  • Biotechnology
  • Biophysics
  • Physics and Astronomy(all)
  • Electrical and Electronic Engineering

Cite this

Márk, G. I., Vancsó, P., Biró, L. P., Kvashnin, D. G., Chernozatonskii, L. A., Chaves, A., Rakhimov, K. Y., & Lambin, P. (2016). Wave packet dynamical calculations for carbon nanostructures. In A. Maffucci, & S. A. Maksimenko (Eds.), Fundamental and Applied Nano-Electromagnetics (pp. 89-102). (NATO Science for Peace and Security Series B: Physics and Biophysics; Vol. none). Springer Verlag. https://doi.org/10.1007/978-94-017-7478-9_5