Related papers: Exciting core-level spectroscopy
We study the 2p-core level x-ray photoemission spectra in ferromagnetic transition metals, Fe, Co, and Ni using a recently developed ab initio method.The excited final states are set up by distributing electrons on the one-electron states…
A first-principles study on the quasiparticles energy and optical absorption spectrum of fluorographene is presented by employing the GW + Bethe-Salpeter Equation (BSE) method with many-electron effects included. The calculated band gap is…
X-ray reflection spectra are an important component in the X-ray spectra of many active galactic nuclei and Galactic black hole candidates. It is likely that reflection takes place from highly ionized surfaces of the accretion disc in some…
Core-level X-ray photoelectron spectroscopy (XPS) is a useful measurement technique for investigating the electronic states of a strongly correlated electron system. Usually, to extract physical information of a target object from a…
Core level binding energies and absorption edges are at the heart of many experimental techniques concerned with element-specific structure, electronic structure, chemical reactivity, elementary excitations and magnetism. X-ray…
In monolayer transition-metal dichalcogenide semiconductors, many-body correlations can manifest in optical spectra when photoexcited electron-hole pairs (excitons) are introduced into a 2D Fermi sea of mobile carriers. At low carrier…
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…
By employing the first-principles GW-Bethe-Salpeter Equation (BSE) simulation, we obtain, for the first time, the accurate quasiparticle (QP) band gap, optical absorption spectra and their dependence on the gate field of gated bilayer…
Linear and non-linear spectroscopies are powerful tools used to investigate the energetics and dynamics of electronic excited states of both molecules and crystals. While highly accurate \emph{ab initio} calculations of molecular spectra…
The problem of calculating of the mass spectrum of the two-body Bethe-Salpeter equation is studied with no reduction to the three-dimensional ("quasipotential") equation. The method to find the ground state and excited states for a channel…
The results of investigation of bulk GaAs photoluminescence are presented taken from near-surface layers of different thicknesses using for excitation the light with the wavelengths which are close but some greater than the excitonic…
In order to realize the significant potential of optical materials such as metal halides, computational techniques which give accurate optical properties are needed, which can work hand-in-hand with experiments to generate high efficiency…
We give a brief summary of the Dyson-Schwinger and Bethe-Salpeter approach to hadron spectroscopy and report on recent progress in determining resonance properties in this framework. We exemplify the extraction of resonances using a scalar…
X-ray emission spectroscopy is a well-established technique used to study continuum lowering in dense plasmas. It relies on accurate atomic physics models to robustly reproduce high-resolution emission spectra, and depends on our ability to…
We assess the performance of different protocols for simulating excited-state X-ray absorption spectra. We consider three different protocols based on equation-of-motion coupled-cluster singles and doubles, two of them combined with the…
The optical excitations in $\rug$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
Reduced electron screening in two-dimension plays a fundamental role in determining exciton properties, which dictates optoelectronic and photonic device performances. Considering the explicit electron-hole interaction within the…
X-ray spectroscopy is a powerful technique for the analysis of the energy distribution of X-rays from astrophysical sources. It allows for the study of the properties, composition, and physical processes taking place at the site of…
Harnessing the optoelectronic response of organic semiconductors requires a thorough understanding of the fundamental light-matter interaction that is dominated by the excitation of correlated electron-hole pairs, i.e. excitons. The nature…
We present ab initio many-body calculations of the optical absorption in bulk graphite, graphene and bilayer of graphene. Electron-hole interaction is included solving the Bethe-Salpeter equation on top of a GW quasiparticle electronic…