Analytical approach to phonon calculations in the SCC-DFTB framework
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Contributors
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.
Details
Original language | English |
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Article number | 23666 |
Journal | Journal of Chemical Physics |
Volume | 153 |
Issue number | 14 |
Publication status | Published - 14 Oct 2020 |
Peer-reviewed | Yes |
External IDs
PubMed | 33086809 |
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