Analytical approach to phonon calculations in the SCC-DFTB framework

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Vladimir Bačić - , Jacobs University Bremen (Author)
  • Thomas Heine - , Chair of Theoretical Chemistry, Helmholtz-Zentrum Dresden-Rossendorf, Yonsei University (Author)
  • Agnieszka Kuc - , Jacobs University Bremen, Helmholtz-Zentrum Dresden-Rossendorf (Author)

Abstract

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.

Details

Original languageEnglish
Article number23666
JournalJournal of Chemical Physics
Volume153
Issue number14
Publication statusPublished - 14 Oct 2020
Peer-reviewedYes

External IDs

PubMed 33086809