Analytical approach to phonon calculations in the SCC-DFTB framework

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Vladimir Bačić - , Jacobs University Bremen (Autor:in)
  • Thomas Heine - , Professur für Theoretische Chemie, Helmholtz-Zentrum Dresden-Rossendorf, Yonsei University (Autor:in)
  • Agnieszka Kuc - , Jacobs University Bremen, Helmholtz-Zentrum Dresden-Rossendorf (Autor:in)

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

OriginalspracheEnglisch
Aufsatznummer23666
FachzeitschriftJournal of Chemical Physics
Jahrgang153
Ausgabenummer14
PublikationsstatusVeröffentlicht - 14 Okt. 2020
Peer-Review-StatusJa

Externe IDs

PubMed 33086809