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| Hauptseite > Publikationsdatenbank > Band gaps of insulators from moment-functional-based spectral density functional theory > print |
| Hauptseite > Publikationsdatenbank > Band gaps of insulators from moment-functional-based spectral density functional theory > print |
| 001 | 1025376 | ||
| 005 | 20250203103452.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.108.165137 |2 doi |
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| 100 | 1 | _ | |a Freimuth, Frank |0 P:(DE-Juel1)130643 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Band gaps of insulators from moment-functional-based spectral density functional theory |
| 260 | _ | _ | |a Woodbury, NY |c 2023 |b Inst. |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a Within 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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| 773 | _ | _ | |a 10.1103/PhysRevB.108.165137 |g Vol. 108, no. 16, p. 165137 |0 PERI:(DE-600)2844160-6 |n 16 |p 165137 |t Physical review / B |v 108 |y 2023 |x 2469-9950 |
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