2020/08/11 by Vladimir Bacic, Vladimir Bačić, Thomas Heine +1
Materials Science · Mathematics · Physics and Astronomy · #Applied mathematics #Boron and Carbon Nanomaterials Research #Boron nitride #Charge (physics) #Computer science #Condensed matter physics #Electronic structure #Graphene #Graphene nanoribbons #Graphene research and applications #Hessian matrix #Materials science #Mathematics #Nanotechnology #Phonon #Physics #Quantum mechanics #Reciprocal lattice #Space (punctuation) #Statistical physics #Superconductivity in MgB2 and Alloys #Tight binding #physics.comp-ph
paper · pdf · doi:10.1063/5.0023666
arxiv created 2020/08/11 · openalex publication_date 2020/10/12 · arxiv updated 2020/10/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.