Related papers: Exciting core-level spectroscopy
A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density-functional theory. We show that the trustful prediction of strongly bound…
X-ray absorption spectra calculated within an effective one-electron approach have to be broadened to account for the finite lifetime of the core hole. For Green's function based methods this can be achieved either by adding a small…
We propose a new formalism and an effective computational framework to study self-trapped excitons (STE) in insulators and semiconductors from first principles. Using the many-body Bethe-Salpeter equation in combination with perturbation…
We examine the absorption spectrum of electromagnetic radiation from excitons, where an exciton in the $1s$ state absorbs a photon and makes a transition to the $2p$ state. We demonstrate that the absorption spectrum depends strongly on the…
We study the ultrafast dynamics initiated by a coherent superposition of core-excited states of nitrous oxide molecule. Using high-level \textit{ab-initio} methods, we show that the decoherence caused by the electronic decay and the nuclear…
The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green's function theory but incorporating information from density functional theory, has already been demonstrated for the optical…
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of restricted active space self-consistent field method. The proposed approach…
In this work we provide a first principles description of the electronic and optical properties of bilayers C$_3$N, with different stacking motifs AB, AB$'$ and AA$'$. Starting from quasi-particle electronic band-structures, we solve the…
The hyperspectral X-ray imaging has been long sought in various fields from material analysis to medical diagnosis. Here we propose a new semiconductor detector structure to realize energy-resolved imaging at potentially low cost. The…
We present first-principles calculations of many-electron effects on the optical response of graphene, bilayer graphene, and graphite employing the GW-Bethe Salpeter equation approach. We find that resonant excitons are formed in these…
X-ray photoemission and x-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate-substrate interactions. In this study, we judge…
Theoretical and numerical calculations of the optical absorption spectra of excitons interacting with longitudinal-optical phonons in quasi-2D polar semiconductors are presented. In II-VI semiconductor quantum wells, exciton binding energy…
We present an efficient way to solve the Bethe-Salpeter equation (BSE), a model for the computation of absorption spectra in molecules and solids that includes electron-hole excitations. Standard approaches to construct and diagonalize the…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
Detailed electronic many-body configurations are extracted from quantitatively measured timeresolved nonlinear absorption spectra of resonantly excited GaAs quantum wells. The microscopic theory assigns the observed spectral changes to a…
We analyze Photo-Electron Spectra (PES) for a variety of excitation mechanisms from a simple mono-frequency laser pulse to involved combination of pulses as used, e.g., in attosecond experiments. In the case of simple pulses, the peaks in…
Biased bilayer graphene, with its easily tunable band gap, presents itself as the ideal system to explore the excitonic effect in graphene based systems. In this paper we study the excitonic optical response of such a system by combining a…
Protein electrostatics tune excitation energies in the Photosystem II reaction center (PSII-RC), yet a fully quantum-mechanical many-body description of how the surrounding protein environment renormalizes excitons has remained…
Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy…
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…