Related papers: Analytic Expressions for Most $f^n$ Valence Multip…
An application of resonant inelastic x-ray scattering technique for studying of optical scale excitations in electron-correlated materials is discussed. Examples are given including data obtained for 3d transition metal, lanthanide, and…
Bound state, valence electronic excitation spectra of N_2 are probed by nonresonant inelastic x-ray and electron scattering. Within the usual theoretical treatments, dynamical structure factors derived from the two probes should be…
A consistent calculation of resonant inelastic (Raman) scattering amplitudes for relatively large quantum dots, which takes account of valence-band mixing, discrete character of the spectrum in intermediate and final states, and…
Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
Relying on the redefined vacuum state approach, and based on one-particle three-loop Feynman diagrams, partial third-order interelectronic corrections to the valence electron energy shift are investigated in Li-like ions. The idea is to…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
In this work the influence of many-electron effects on the shape of characteristic X-ray emission bands of the simple metals Mg and Al are examined by means of ab initio calculations and semi-empirical models. These approaches are also used…
Momentum-transfer (q) dependent non-resonant inelastic x-ray scattering measurements were made at the N4,5 edges for several rare earth compounds. With increasing q, giant dipole resonances diminish, to be replaced by strong multiplet lines…
We study the use of the quantum wavelet transform to extract efficiently information about the multifractal exponents for multifractal quantum states. We show that, combined with quantum simulation algorithms, it enables to build quantum…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
An easily accessible method is presented that permits to calculate spectra involving atomic multiplets relevant to X-ray Absorption Spectroscopy (XAS) and Resonant Inelastic X-ray Scattering (RIXS) experiments. We present specific examples…
We have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard X-ray scattering. Time-resolved X-ray scattering is a powerful tool for imaging structural dynamics in molecules because of the…
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum…
We demonstrate how the technique of ultrafast resonant x-ray scattering can be applied to imaging dynamics of electronic wave packets in crystals. We study scattering patterns from crystals with electron dynamics in valence bands taking…
We develop the theory for shallow-core to valence excitations when the multiplet spread is larger than the core-hole attraction, e.g., if the core and valence orbitals have the same principal quantum number. This results in a cross-over…
We present a new approach to computing multiplets for core spectroscopies, whereby the crystal field is constructed explicitly from the positions and charges of surrounding atoms. The simplicity of the input allows the consideration of…
The growing interest in using x-ray spectroscopy for refined materials characterization calls for accurate electronic-structure theory to interpret x-ray near-edge fine structure. In this work, we propose an efficient and unified framework…
Time-resolved imaging of chemically active valence electron densities is a long sought goal, as these electrons dictate the course of chemical reactions. However, x-ray scattering is always dominated by the core and inert valence electrons,…