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1 PublicationAnalytical Approach to Phonon Calculations in the SCC-DFTB Framework
Bacic, V.; Heine, T.; Kuc, A. B.
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 ap- proach 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.
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Journal of Chemical Physics 153(2020), 144109
Online First (2020) DOI: 10.1063/5.0023666
Cited 2 times in Scopus
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Permalink: https://www.hzdr.de/publications/Publ-31528
Publ.-Id: 31528