Analytical approach to phonon calculations in the SCC-DFTB framework

Vladimir Bačić; Thomas Heine; Agnieszka Kuc

doi:10.1063/5.0023666

Analytical approach to phonon calculations in the SCC-DFTB framework

Vladimir Bačić, Thomas Heine, Agnieszka Kuc

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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.

Original language	English
Article number	23666
Journal	Journal of Chemical Physics
Volume	153
Issue number	14
DOIs	https://doi.org/10.1063/5.0023666
Publication status	Published - 2020 Oct 14

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Publisher Copyright:
© 2020 Author(s).

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/5.0023666

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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.",

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AU - Heine, Thomas

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AB - 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.

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Analytical approach to phonon calculations in the SCC-DFTB framework

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