Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
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Analytical Approach to Phonon Calculations in the SCC-DFTB Framework
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.
Journal of Chemical Physics 153(2020), 144109
- Secondary publication expected