标题： 实空间Hubbard修正密度泛函理论 显示英文标题

标题： Real-space Hubbard-corrected density functional theory

摘要： 我们提出了一种准确且高效的实空间Hubbard修正密度泛函理论框架。 特别是，我们得到了适用于实空间有限差分离散化的能量、原子力和应力张量表达式，并开发了一个大规模并行实现。 我们通过与已建立的平面波结果进行比较来验证该公式的准确性。 我们证明该实现具有高度的效率和可扩展性，在最短求解时间方面比已建立的平面波代码高出一个数量级，并且随着系统大小和/或处理器数量的增加，优势越来越大。 我们将该框架应用于研究局域原子轨道生成中的交换相关不一致性的影响，并引入了一种基于杂化泛函优化Hubbard参数的方案，同时研究了TiO$_2$多型体。 显示英文摘要

摘要： We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference discretization, and develop a large-scale parallel implementation. We verify the accuracy of the formalism through comparisons with established planewave results. We demonstrate that the implementation is highly efficient and scalable, outperforming established planewave codes by more than an order of magnitude in minimum time to solution, with increasing advantages as the system size and/or number of processors is increased. We apply this framework to examine the impact of exchange-correlation inconsistency in local atomic orbital generation and introduce a scheme for optimizing the Hubbard parameter based on hybrid functionals, both while studying TiO$_2$ polymorphs.