Analytical approach to phonon calculations in the SCC-DFTB framework
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
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
Originalsprache | Englisch |
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Aufsatznummer | 23666 |
Fachzeitschrift | Journal of Chemical Physics |
Jahrgang | 153 |
Ausgabenummer | 14 |
Publikationsstatus | Veröffentlicht - 14 Okt. 2020 |
Peer-Review-Status | Ja |
Externe IDs
PubMed | 33086809 |
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