Analytical approach to phonon calculations in the SCC-DFTB framework

Bacic V, Heine T, Kuc A (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Journal of Chemical Physics AIP Publishing

Book Volume: 153

Article Number: 23666

Journal Issue: 14

DOI: 10.1063/5.0023666

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.

Involved external institutions

Jacobs University Bremen gGmbH DE Germany (DE) Helmholtz-Zentrum Dresden-Rossendorf (HZDR) DE Germany (DE)

How to cite

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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