PBE +U中LaMnO3的极大定域Wannier函数、混合泛函和部分自洽GW：构造e_g钙钛矿从头算紧束缚参数的有效途径
Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
摘要：
利用新开发的VASP 2 WANNIER 90界面，我们构造了典型的Jahn-Teller磁性钙钛矿LaMnO 3在交换关联核的不同近似水平下的e_g态的最大局域Wannier函数（MLWF）。这些包括传统的密度泛函理论（DFT），并没有额外的现场哈伯德U项，混合DFT，部分自洽GW。通过适当地映射MLWF到一个有效的e_g紧束缚（TB）的哈密顿量，我们已经计算出一套完整的TB参数，这应该作为指导更精细的处理相关效应的有效的哈密顿为基础的方法。的方法依赖的变化的计算TB参数和它们的相互作用与电子-电子（EL EL）相互作用项进行了讨论和解释。我们讨论了两种替代模型参数化：一种是在其他“非相互作用”TB参数中隐含地纳入EL-EL相互作用的影响，第二种是在TB哈密顿量中包含明确的平均场EL-EL相互作用项。这两种模型产生一组列表TB参数提供了良好的协议与底层从头算和MLWF频带的频带色散。
英文摘要：
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without additional on-site Hubbard U term, hybrid-DFT, and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise "noninteracting" TB parameters, and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
