Related papers: Dynamic screening in L_2,3-shell transition metal …
The dynamical scattering theory is developed for the Laue diffraction of the M\"{o}ssbauer rays and x-rays, whose angular distribution is comparable with the diffraction angular range. Both the Rayleigh and the resonant nuclear scattering…
The investigation of the d+d fusion reactions in metallic environments at sub-Coulomb energies demands especially adapted techniques beyond standard procedures in nuclear physics. The measurements which were performed with an electrostatic…
Accurate modeling of transition metal-containing compounds is of great interest due to their wide-ranging and significant applications. These systems present several challenges from an electronic structure perspective, including significant…
During recent years interest has been rising for applications of vector light beams towards magnetic field sensing. In particular, a series of experiments were performed to extract information about properties of static magnetic fields from…
It is commonly believed that electromagnetic spectra of atoms and molecules can be fully described by interactions of electric and magnetic multipoles. However, it has recently become clear that interactions between light and matter also…
By carefully analyzing the low temperature density dependence of 2D conductivity in undoped high mobility n-GaAs heterostructures, we conclude that the 2D metal-insulator transition in this system is a density inhomogeneity driven…
The ratio of the alpha-decay widths of a bare nucleus and the related atom is calculated. Both the change of the form and thus the penetrability of the potential barrier and the effect of reflection in the classically-allowed region…
Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H$^-$ ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact-exchange…
To fully capitalize on the potential and versatility of resonant inelastic x-ray scattering (RIXS), it is essential to develop the capability to interpret different RIXS contributions through calculations, including the dependence on…
We have calculated the absorption characteristics of different hybrid systems consisting of Ag, Ag2 or Ag3 atomic clusters and poly(methacrylic acid) (PMAA) using the time-dependent density-functional theory. The polymer is found to have an…
We propose a new approach for calculating the change of the absorption spectrum of a molecule when moved from the gas phase to a crystalline morphology. The so-called gas-to-crystal shift $\Delta{\cal E}_m$ is mainly caused by dispersion…
It is anticipated that mass accretion rates exceeding approximately $10^{19}\,{\rm g\,s^{-1}}$ in X-ray pulsars lead to radiation-driven outflows from super-critical accretion discs. The outflows launched from the disc influence the angular…
Reliable atomic data have been computed for the spectral modeling of the nitrogen K lines, which may lead to useful astrophysical diagnostics. Data sets comprise valence and K-vacancy level energies, wavelengths, Einstein $A$-coefficients,…
Electronic transitions in molecules due to absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to…
Collisions between electrons and radiating atoms broaden spectral absorption and emission lines in dense plasmas. High densities also introduce screening and pressure ionization effects that distort the wavefunctions of both bound and free…
Four-dimensional scanning transmission electron microscopy (4D-STEM) of local atomic diffraction patterns is emerging as a powerful technique for probing intricate details of atomic structure and atomic electric fields. However, efficient…
Electrons in two-dimensional graphene sheets behave as interacting chiral Dirac fermions and have unique screening properties due to their symmetry and reduced dimensionality. By using a combination of scanning tunneling spectroscopy…
IR polarized spectroscopy was employed, to obtain the three components of IR absorbance for a series DTC5Cn (n=5,7,9,11) of bent-shaped dimers containing double fluorinated terphenyl core. Then, they were used to calculate both uniaxial (S)…
In this paper, we study the third-order nonlinear optical response due to transitions between excitonic levels in two-dimensional transition metal dichalcogeniedes. To accomplish this, we use methods not applied to the description of…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…