论文标题
Ultrasoft和投影仪的波浪配方中的密度功能性扰动理论的自洽哈伯德参数
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
论文作者
论文摘要
使用线性反应理论对哈伯德参数的自洽评估对于基于哈伯德校正的密度功能理论的定量预测计算至关重要。在这里，我们扩展了一种基于密度功能扰动理论（DFPT）的最近引入的方法，以计算现场Hubbard $ u $，以计算现场间的Hubbard $ V $。 DFPT允许通过将局部扰动的线性响应重新铸造为可以在原始细胞中计算的一系列单色扰动来降低显着的计算成本，提高数值准确性并完全自动化哈伯德参数的计算。此外，在这里，我们将整个形式主义从规范持有的到Ultrasoft和投影仪的波浪配方以及金属基态。在对超级电池中常规的真实空间哈项线性响应进行基准测试后，我们证明了当前扩展的Hubbard配方在确定Li $ _x $ mnpo $ _4 $（x = 0,1）的平衡晶体结构方面的有效性。
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach based on density-functional perturbation theory (DFPT) for the calculation of the on-site Hubbard $U$ to also compute the inter-site Hubbard $V$. DFPT allows to reduce significantly computational costs, improve numerical accuracy, and fully automate the calculation of the Hubbard parameters by recasting the linear response of a localized perturbation into an array of monochromatic perturbations that can be calculated in the primitive cell. In addition, here we generalize the entire formalism from norm-conserving to ultrasoft and projector-augmented wave formulations, and to metallic ground states. After benchmarking DFPT against the conventional real-space Hubbard linear response in a supercell, we demonstrate the effectiveness of the present extended Hubbard formulation in determining the equilibrium crystal structure of Li$_x$MnPO$_4$ (x=0,1) and the subtle energetics of Li intercalation.
