Related papers: Efficient implementation of core-excitation Bethe …
The twisted hexagonal boron nitride (hBN) bilayer has demonstrated exceptional properties, particularly the existence of electronic flat bands without needing a magic angle, suggesting strong excitonic effects. Therefore, a systematic…
We use Boltzmann transport equation (BE) to study time evolution of a photo-excited state in a nanoparticle including phonon-mediated exciton relaxation and the multiple exciton generation (MEG) processes, such as exciton-to-biexciton…
The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…
Mapping energy transformation pathways and dissipation on the nanoscale and understanding the role of local structure on dissipative behavior is a challenge for imaging in areas ranging from electronics and information technologies to…
We report on the design, commissioning, and initial measurements of a Transition-edge Sensor (TES) x-ray spectrometer for the Electron Beam Ion Trap (EBIT) at the National Institute of Standards and Technology (NIST). Over the past few…
We calculate the resonant x-ray scattering (RXS) spectra near the Ce $L_{\rm III}$ absorption edge in CeB$_6$, on the basis of a microscopic model that the $4f$ states of Ce are atomic while the $5d$ states form an energy band with a…
Energy dispersive X-ray (EDX) spectrum imaging yields compositional information with a spatial resolution down to the atomic level. However, experimental limitations often produce extremely sparse and noisy EDX spectra. Under such…
X-ray photoelectron spectroscopy (XPS) is among the most widely used methods for surface characterization. Currently, the analysis of XPS data is almost exclusively based on the main emission peak of a given element and the rest of the…
Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
An ab initio approach is presented for studying the collective excitations in excitonic insulators, charge/spin density waves and superconductors. We derive the Bethe-Salpeter-Equation for the particle-hole excitations in the quasiparticle…
We report measurements of the nonresonant x-ray emission spectroscopy (XES) from Ni metal in an energy range spanning the K_beta, valence-to-core, and double-ionization (DI) satellites that appear beyond the single-particle Fermi level. We…
This project explores the design and development of a transition edge sensor (TES) spectrometer for resonant soft X- ray scattering (RSXS) measurements developed in collaboration between Argonne National Laboratory (ANL) and the National…
We report a comprehensive resonant inelastic x-ray scattering (RIXS) study of various iridate materials focusing on core-level excitations and transitions between crystal-field split d-levels. The 2p core hole created at the Ir $L_3$…
We propose a novel Graph Neural Network-based method for segmentation based on data fusion of multimodal Scanning Electron Microscope (SEM) images. In most cases, Backscattered Electron (BSE) images obtained using SEM do not contain…
In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio…