Analytical approach to phonon calculations in the SCC-DFTB framework

Vladimir Bačić, Thomas Heine, Agnieszka Kuc

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1 Citation (Scopus)


Detailed derivation of the analytical, reciprocal-space approach of Hessian calculation within the self-consistent-charge density-functional based tight-binding framework (SCC-DFTB) is presented. This approach provides an accurate and efficient way for obtaining the SCC-DFTB Hessian of periodic systems. Its superiority with respect to the traditional numerical force differentiation method is demonstrated for doped graphene, graphene nanoribbons, boron-nitride nanotubes, bulk zinc-oxide, and other systems.

Original languageEnglish
Article number23666
JournalJournal of Chemical Physics
Issue number14
Publication statusPublished - 2020 Oct 14

Bibliographical note

Publisher Copyright:
© 2020 Author(s).

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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