Electronic correlation in nearly free electron metals with beyond-DFT methods

作     者：Subhasish Mandal Kristjan Haule Karin M.Rabe David Vanderbilt 

作者机构：Department of Physics and AstronomyWest Virginia UniversityMorgantownWVUSA Department of Physics and AstronomyRutgers UniversityPiscatawayNJUSA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2022年第8卷第1期

页      面：1756-1762页

核心收录：

学科分类：07[理学] 0701[理学-数学] 070101[理学-基础数学] 

基　　金：This research was funded by NSF DMREF DMR-1629059 and NSF DMREF DMR-1629346 The computations were performed at the Frontera supercomputer at the Texas Advanced Computing Center(TACC)at The University of Texas at Austin,which is supported by National Science Foundation grant number OAC-1818253 and at the Extreme Science and Engineering Discovery Environment(XSEDE),which is supported by National Science Foundation grant number ACI-1548562 

主　　题：metals assumed narrow 

摘      要：For more than three decades,nearly free-electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory(DFT)than indicated by angle-resolved photoemission(ARPES)***,we systematically investigate this using first principles calculations for alkali and alkaline-earth metals using DFT and various beyond-DFT methods such as meta-GGA,G0W0,hybrid functionals(YS-PBE0,B3LYP),and LDA+*** find that the static non-local exchange,as partly included in the hybrid functionals,significantly increase the bandwidths even compared to LDA,while the G0W0 bands are only slightly narrower than in *** agreement with the ARPES is best when the local approximation to the self-energy is used in the LDA+eDMFT *** infer that even moderately correlated systems with partially occupied s orbitals,which were assumed to approximate the uniform electron gas,are very well described in terms of short-range dynamical correlations that are only local to an atom.