Related papers: Molecular double core-hole electron spectroscopy f…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
Inverse photoelectron spectroscopy (IPES) is a powerful technique for probing the unoccupied electronic states of materials. It can be regarded as the inversion process of photoelectron spectroscopy (PES), which examines the occupied…
The charged environment within a dense plasma leads to the phenomenon of ionization potential depression (IPD) for ions embedded in the plasma. Accurate predictions of the IPD effect are of crucial importance for modeling atomic processes…
We study the feasibility of nearly-degenerate two-photon rovibrational spectroscopy in ensembles of trapped, sympathetically cooled hydrogen molecular ions using a resonance-enhanced multiphoton dissociation (REMPD) scheme. Taking advantage…
We study the core hole-electron correlation in coherently coupled molecules by energy dispersive near edge X-ray absorption fine-structure spectroscopy. In a transient phase, which exists during the transition between two bulk arrangements,…
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-integral molecular dynamics with the MB-pol intermolecular…
Within a transport code simulation for heavy-ion collisions at bombarding energies around 1 AGeV, we demonstrate that double-differential di-electron spectra with suitable kinematical cuts are useful to isolate (i) the $\rho$ meson peak…
Monolayer semiconductors, given their thickness at the atomic scale, present unique electrostatic environments due to the sharp interfaces between the semiconductor film and surrounding materials. These interfaces significantly impact both…
In spite of great appeal of two-dimensional (2D) semiconductors for electronics and optoelectronics, to achieve required charge carrier concentrations by means of chemical doping remains a challenge, due to large defect ionization energies…
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
We present a consistent analysis of linear spectroscopy for arrays of nearest neighbor dipole-coupled two-level molecules that reveals distinct signatures of weak and strong coupling regimes separated for infinite size arrays by a quantum…
A detailed analysis of the electro-optical response of single as well as coupled semiconductor quantum dots is presented. This is based on a realistic ---i.e., fully tridimensional--- description of Coulomb-correlated few-electron states,…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
Ultraintense pulses from X-ray free-electron lasers can drive, within femtoseconds, multiple processes in the inner shells of atoms and molecules in all phases of matter. The ensuing complex ionization pathways of outer-shell electrons from…
We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…
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 progress and the chronology in understanding the influence of electron correlations on the electronic structure of atoms and the dynamics of atomic processes are reviewed focusing on benchmark rare-gas atoms. The contributions and the…
The electron-detachment energy is measured by its ionization potential (IP). As a result, it is a fundamental observable and important molecular electronic signature in photoelectron spectroscopy. A precise theoretical prediction of…
We have calculated the transition energies and probabilities of one-electron one photon and one-electron two photon transitions of middle-Z and high-Z He-like ions using the fully relativistic multiconfiguration Dirac-Hartree-Fock method…