F. Fuchs

Quasiparticle band structure based on a generalized Kohn-Sham scheme

We present a comparative full-potential study of generalized Kohn-Sham (gKS) schemes with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare

Band structure of ZnO from resonant x-ray emission spectroscopy

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Efficient O(N 2 ) approach to solve the Bethe-Salpeter equation for excitonic bound states

quasiparticle band structures calculated upon local-density approximation (LDA), screened-exchange, HSE03, PBE0, and Hartree-Fock functionals for exchange and correlation (XC) for Si, InN, and ZnO. Furthermore, the HSE03 functional is studied and compared to the generalized gradient approximation (GGA) for 15 nonmetallic materials for its use as a starting point in the calculation of quasiparticle excitation energies. For this case, the effects of self-consistency in the

Large-Scale Simulations for Understanding Surface Optical Spectra

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Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In2O3

self-energy are also analyzed. It is shown that the use of a gKS scheme as a starting point for a perturbative quasiparticle correction can improve upon the deficiencies found for LDA or GGA starting points for compounds with shallow

Indium-oxide polymorphs from first principles: Quasiparticle electronic states

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Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO

bands. For these solids, the order of the valence and conduction bands is often inverted using local or semilocal approximations for XC, which makes perturbative

Determination of the branch-point energy of InN: Chemical trends in common-cation and common-anion semiconductors

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Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations

calculations unreliable. The use of a gKS starting point allows for the calculation of fairly accurate band gaps even in these difficult cases, and generally single-shot

LiNbO3 ground- and excited-state properties from first-principles calculations

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