Bacic V, Heine T, Kuc A (2020)
Publication Type: Journal article
Publication year: 2020
Book Volume: 153
Article Number: 23666
Journal Issue: 14
DOI: 10.1063/5.0023666
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.
APA:
Bacic, V., Heine, T., & Kuc, A. (2020). Analytical approach to phonon calculations in the SCC-DFTB framework. Journal of Chemical Physics, 153(14). https://doi.org/10.1063/5.0023666
MLA:
Bacic, Vladimir, Thomas Heine, and Agnieszka Kuc. "Analytical approach to phonon calculations in the SCC-DFTB framework." Journal of Chemical Physics 153.14 (2020).
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