West Virginia University, Morgantown, WV 26505, USA.
Phys Chem Chem Phys. 2019 Oct 9;21(39):21932-21941. doi: 10.1039/c9cp03618k.
We present the use and implementation of the firefly algorithm to help in scanning the multiple metastable minima of orbital occupations in density functional theory (DFT) plus Hubbard U correction and to identify the ground state occupations in strongly correlated materials. We show the application of this implementation with the Abinit code on KCoF3 and UO2 crystals, which are typical d and f electron systems with numerous occupation minima. We demonstrate the validity and performance of the method by comparing with previous methodologies. The method is general and can be applied to any code using constrained occupation matrices.
我们展示了萤火虫算法的使用和实现，以帮助扫描密度泛函理论（DFT）加 Hubbard U 修正中的轨道占据的多个亚稳态极小值，并确定强关联材料中的基态占据。我们使用 Abinit 代码在 KCoF3 和 UO2 晶体上展示了这种实现的应用，这两种晶体分别是具有众多占据极小值的典型 d 和 f 电子系统。我们通过与以前的方法进行比较，证明了该方法的有效性和性能。该方法是通用的，可以应用于任何使用约束占据矩阵的代码。
