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001025376 0247_ $$2ISSN$$a0556-2805
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001025376 1001_ $$0P:(DE-Juel1)130643$$aFreimuth, Frank$$b0$$eCorresponding author
001025376 245__ $$aBand gaps of insulators from moment-functional-based spectral density functional theory
001025376 260__ $$aWoodbury, NY$$bInst.$$c2023
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001025376 520__ $$aWithin the method of spectral moments it is possible to construct the spectral function of a many-electron system from the first 2P spectral moments (P=1,2,3,⋯). The case P=1 corresponds to standard Kohn-Sham density functional theory (KS-DFT). Taking P>1 allows us to consider additional important properties of the uniform electron gas (UEG) in the construction of suitable moment potentials for moment-functional-based spectral density functional theory (MFbSDFT). For example, the quasiparticle renormalization factor Z, which is not explicitly considered in KS-DFT, can be included easily. In the four-pole approximation of the spectral function of the UEG (corresponding to P=4) we can reproduce the momentum distribution, the second spectral moment, and the charge response acceptably well, while a treatment of the UEG by KS-DFT reproduces from these properties only the charge response. For weakly and moderately correlated systems we can reproduce the most important aspects of the four-pole approximation by an optimized two-pole model, which leaves out the low-energy satellite band. From the optimized two-pole model we extract parameter-free universal moment potentials for MFbSDFT, which improve the description of the band gaps in Si, SiC, BN, MgO, CaO, and ZnO significantly.
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001025376 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b1
001025376 7001_ $$0P:(DE-Juel1)130848$$aMokrousov, Yuriy$$b2$$ufzj
001025376 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.108.165137$$gVol. 108, no. 16, p. 165137$$n16$$p165137$$tPhysical review / B$$v108$$x2469-9950$$y2023
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