论文标题
来自Dirac-Kohn-Sham方程的原子力量：灵活的实现（APW+LO/LAPW）+LO基集
Atomic forces from Dirac-Kohn-Sham equations: Implementation in flexible (APW+lo/LAPW)+LO basis set
论文作者
论文摘要
提出了基于Dirac-Kohn-Sham方程和柔性（APW+LO/LAPW）+LO基集的原子力公式。该公式是在代码flapwmbpt中实现的，允许用户在增强类型（APW或LAPW）的不同基础功能（APW或LAPW）和不同类型的本地轨道之间轻松切换。与工作类似（Phys.Rev.B 91（2015）035105），实现考虑了在松饼键球体边界处波函数，密度和潜力的小不连续性。对具有强烈相对论效果的材料的应用，例如$α$ -uranium，pucoga $ _ {5} $和FEPT，表明该方法的鲁棒性。比较计算的力与自由能的数值分化获得的力显示与约0.1 \％或更小的偏差一致。
Atomic forces formulation based on the Dirac-Kohn-Sham equation and flexible (APW+lo/LAPW)+LO basis set is presented. The formulation was implemented in the code FlapwMBPT and allows a user to easily switch between different basis functions of the augmentation type (APW or LAPW) and between different kind of local orbitals. Similar to the work (Phys.Rev.B 91 (2015) 035105), the implementation takes into account small discontinuities of the wave functions, density, and potential at the muffin-tin sphere boundaries. Applications to the materials with strong relativistic effects, such as $α$-Uranium, PuCoGa$_{5}$, and FePt, demonstrate robustness of the method. Comparison of the calculated forces with the ones obtained by numerical differentiation of the free energy shows close agreement with deviations about 0.1\% or less.
