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• W3048576081 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." @default.
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• W3048576081 date "2020-10-12" @default.
• W3048576081 modified "2023-10-17" @default.
• W3048576081 title "Analytical approach to phonon calculations in the SCC-DFTB framework" @default.
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• W3048576081 doi "https://doi.org/10.1063/5.0023666" @default.
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