Related papers: First-principles calculation of x-ray dichroic spe…
The accuracy of approximate methods for calculating linear optical spectra depends on many variables. In this study, we fix most of these parameters to typical values found in photosynthetic light-harvesting complexes of plants and…
We consider the magnetic circular dichroism spectrum of a crystal with broken time-reversal symmetry in the electric-dipole approximation. Using the Kubo-Greenwood formula for the absorptive part of the antisymmetric optical conductivity,…
The first comprehensive high-resolution photoabsorption spectrum of 14N15N has been recorded using the Fourier-transform spectrometer attached to the Desirs beamline at the Soleil synchrotron. Observations are made in the extreme…
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of the core-valence separation (CVS)…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
A first principles approach is presented for calculations of optical -- ultraviolet (UV) spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the \textsc{NBSE} code combined with…
We present a comprehensive study of the emission spectra from accreting sources. We use our new reflection code to compute the reflected spectra from an accretion disk illuminated by X-rays. This set of models covers different values of…
High-resolution X-ray spectroscopy is an essential tool in X-ray astronomy, enabling detailed studies of celestial objects and their physical and chemical properties. However, comprehensive mapping of high-resolution X-ray spectra for even…
Numerous vector angular spectrum methods have been presented to model the vectorial nature of diffractive electromagnetic field, facilitating optical field engineering in polarization-related and high numerical aperture systems. However,…
This paper presents the first-principle design approach for X-ray active optics, using the simulation-modulation cycle in place of the measurement-modulation feedback loops used in traditional active optics. Hence, the new active optics…
High-brilliance synchrotron radiation sources have opened new avenues for X-ray polarization analysis that go far beyond conventional polarimetry in the optical domain. With linear X-ray polarizers in a crossed setting polarization…
There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental…
We describe an optimal signal extraction process for imaging X-ray polarimetry using an ensemble of deep neural networks. The initial photo-electron angle, used to recover the polarization, has errors following a von Mises distribution.…
We have measured the V 2p3/2 and O 1s x-ray absorption spectra of single crystal V2O5 and V6O13 and compared to linear combinations of atomic orbitals (LCAO) density of states (DOS) calculations. The spectra change dramatically with…
A detailed theoretical study on the electronic structure and magnetic properties of half-metallic ferromagnet CrO$_2$ was carried out by means of relativistic full-potential linear muffin-tin orbital method within the generalized gradient…
Transient X-ray spectroscopies have become ubiquitous in studying photoexcited dynamics in solar energy materials due to their sensitivity to carrier occupations and local chemical or structural dynamics. The interpretation of solid-state…
We study the electronic and magnetic properties of T$_2$AlC (T=Ti and Cr) compounds in the density-functional theory using the generalized gradient approximation (GGA) with consideration of strong Coulomb correlations (GGA+$U$) in the…
A new type of spectroscopy for high-resolution studies of spin waves that relies on resonant scattering of hard x-rays is introduced. The energy transfer in the scattering process is encoded in the precession of the polarization vector of…
The absorption sites and the low-lying rotational and vibrational (RV) energy states for H$_2$ adsorbed within a metal-organic framework are calculated via van der Waals density functional theory. The induced dipole due to bond stretching…
In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…