A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which is based on the simpler London expression and takes into account the intrafragment overlap of the localized Wannier functions, leads to a considerable improvement in the evaluation of the $C_6$ van der Waals coefficients, as shown by the application to a set of selected dimers. Preliminary results on Ar on graphite and Ne on the Cu(111) metal surface suggest that also the $C_3$ coefficients, characterizing molecule-surfaces van der Waals interactions are better estimated with the new scheme.
Parameterizing DFT+U+V from Hybrid Functionals: A Wannier-Function-Based Approach for Strongly Correlated Materials
M.N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences（俄罗斯科学院乌拉尔分支 M.N. 米凯耶夫金属物理研究所）；Department of Theoretical Physics and Applied Mathematics, Ural Federal University（乌拉尔联邦大学理论物理与应用数学系）
Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
Construction of Wannier functions from the spectral moments of correlated electron systems
当考虑前四个谱矩时，可以描述标准Kohn-Sham（KS）密度泛函理论（DFT）中缺失的谱特征，例如上、下Hubbard带以及谱卫星峰，并且可以校正带宽。因此，我们最近设计了一个\textit{moment-functional based spectral density functional theory}（MFBSDFT）。然而，在理论固态物理中的许多计算工具，如最大局域化的Wannier函数（MLWF）的建设，已经开发了KS-DFT和需要修改，如果他们被认为是用于MFbSDFT。在这里，我们展示了如何广义Wannier函数可以从前四个谱矩矩阵构造。我们将这些函数称为\textit{maximally localized spectral moment Wannier functions}（MLSMWF）。我们演示了如何MLSMWFs可以用来计算反常霍尔效应（AHE）在fcc镍的Wannier插值。更一般地，可以根据第一$2P$矩（$P=1,2,3,\dots$）来计算MLSMWF。使用4个以上的矩打开了在MFBSDFT中准确再现所有光谱特征的前景。
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
Revealing the Electronic Structure of van der Waals Antiferromagnetic NiPS$_3$ through Synchrotron-Based $μ$-ARPES and Alkali Metal Dosing
Boston University（波士顿大学）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；Rice University（莱斯大学）；Universidade Federal de Ouro Preto（欧罗普雷托联邦大学）；Universidade Federal de Minas Gerais（米纳斯吉拉斯联邦大学）；University of Bristol（布里斯托大学）
Hole sp3-character and delocalization in (Ga,Mn)As revised with pSIC and MLWF approaches - newly found spin-unpolarized gap states of s-type below 1% of Mn
Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard $U$
