Bačić Vladimir, Heine Thomas, Kuc Agnieszka
Department of Physics and Earth Sciences, Jacobs University Bremen, Campus Ring 1, 28759 Bremen, Germany.
Helmholtz-Zentrum Dresden-Rossendorf, Abteilung Ressourcenökologie, Forschungsstelle Leipzig, Permoserstr. 15, 04318 Leipzig, Germany.
J Chem Phys. 2020 Oct 14;153(14):144109. doi: 10.1063/5.0023666.
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.
本文详细推导了基于自洽电荷密度泛函紧束缚框架（SCC-DFTB）的海森矩阵计算的解析倒易空间方法。该方法为获得周期性系统的SCC-DFTB海森矩阵提供了一种准确且高效的途径。在掺杂石墨烯、石墨烯纳米带、氮化硼纳米管、块状氧化锌及其他系统中，展示了其相对于传统数值力微分方法的优越性。
