论文标题
SCC-DFTB框架中的声子计算的分析方法
Analytical Approach to Phonon Calculations in the SCC-DFTB Framework
论文作者
论文摘要
提出了基于自洽的电荷密度密度函数紧密结合框架（SCC-DFTB）的Hessian计算的分析，相互空间方法的详细推导。这种方法为获得周期系统的SCC-DFTB Hessian提供了一种准确有效的方法。对于掺杂的石墨烯，石墨烯纳米纤维，硼硝酸纳米管，散装锌 - 氧化物和其他系统，证明了它相对于传统数值分化方法的优势。
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.
