Related papers: Double core-hole electron spectroscopy for open-sh…
Within the framework of the second-order non-relativistic quantum perturbation theory, the methods of the theory of irreducible tensor operators, and nonorthogonal orbitals, the absolute values and shape of the generalized cross-sections of…
The radiative pion capture process in nuclei is approached by using a continuum shell-model description of the nucleus, together with a phenomenological treatment of the two particle-two hole effects. It is found that these effects play an…
The orbital, spin and valley degrees of freedom in silicon quantum dots support many modes of spin qubit operation. However, it is generally challenging to obtain information about the energy level spectrum over large ranges of parameter…
X-ray photoemission (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy play an important role in investigating the structure and electronic structure of materials and surfaces. Ab-initio simulations provide crucial…
Due to its element- and site-specificity, inner-shell photoelectron spectroscopy is a widely used technique to probe the chemical structure of matter. Here we show that time-resolved inner-shell photoelectron spectroscopy can be employed to…
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…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…
We consider the process of double photoionization (DPI) in a rare gas atom as a two-step process, namely (i) photoionization in an inner shell followed by (ii) the emission of an Auger electron from an outer shell. An angular correlation…
In X-ray photoelectron spectroscopy (XPS), the injected hole interacts with the electronic polarization cloud induced by the hole itself, ultimately resulting in a lower binding energy. Such polarization effect can shift the core-level…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
Tracking the multifarious ultrafast electronic and structural changes occurring in a molecule during a photochemical transformation is a challenging endeavor that benefits from recent experimental and computational progress in time-resolved…
We analyze particular two-photon processes as possible means to explore electronic quadrupole states in free small deformed atomic clusters. The analysis is done in the time-dependent local density approximation (TDLDA). It is shown that…
State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray absorption spectra of closed-shell molecules. OO-DFT methods…
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…
Double--folded optical $\alpha$--nucleus potentials can be used to calculate elastic scattering cross sections in a wide mass-- and energy region. Because of the systematic behavior of the potential parameters we are able to obtain reliable…
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…
X-ray four-wave mixing signals generated in the $k_1 + k_2 - k_3$ phase-matching direction are simulated for N1s transitions in para-nitroanline and two-ring hydrocarbons disubstituted with an amine and a nitroso groups. The two-dimensional…
Double parton scattering (DPS) has become very relevant as a background to interesting analyses performed by the experiments at the LHC. It encodes knowledge of correlations between the proton constituents not accessible in single parton…
We report on theoretical Auger electron kinetic energy distribution originated from sequential two-step Auger decays of molecular double core-hole (DCH) state, using CH4, NH3 and H2CO molecules as representative examples. For CH4 and NH3…