Related papers: Accurate optical properties from first principles:…
When calculating the optical absorption spectra of molecular crystals from first principles, the influence of the crystalline environment on the excitations is of significant importance. For such systems, however, methods to describe the…
Quasiparticle spectra of potentially half-metallic Co2MnSi and Co2FeSi Heusler compounds have been calculated within the one-shot GW approximation in an all-electron framework without adjustable parameters. For Co2FeSi the many-body…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In…
Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…
Theoretical optical and x-ray spectra of model structures of water and ice are calculated using a many-body perturbation theory, Bethe-Salpeter equation (BSE) approach implemented in the valence- and core-excitation codes AI2NBSE and OCEAN.…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such…
We present a highly efficient method for the extraction of optical properties of very large molecules via the Bethe-Salpeter equation. The crutch of this approach is the calculation of the action of the effective Coulombic interaction, $W$,…
We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron effects included. Applied strain not only induces an…
The electronic structure and optical response of electrically gated bilayer graphene are studied by first-principles approaches. We have obtained the induced band gap that is in good agreement with experiment when the applied electric field…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
We introduce a method that allows for the calculation of quasi-particle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability…
In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of efficiency. In this paper, we investigate the optical and…
Recently, Zacharias et al [Phys. Rev. Lett. 115, 177401 (2015)] developed a new ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work the zero-point renormalization…
Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial…
While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band…
Using first-principle many-body perturbation theory, we investigate the optical properties of 8- borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the…
The Bethe-Salpeter equation (BSE) formalism, combined with the $GW$ approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this…
We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…