We develop a first-principles scheme based on the continued-fraction approach and ultrasoft
pseudopotentials to calculate K-edge x-ray absorption spectra in solids, allowing such …

We develop a technique based on density functional theory and the projector augmented
wave method in order to obtain the x-ray absorption cross section at a general edge, both in …

We report the results of theoretical calculations of copper K-edge x-ray-absorption near-
edge spectra (XANES) in La 2 CuO 4 and related oxides Cu 2 O, CuO, and KCuO 2. The …

Calculations of x-ray absorption for soft x rays are often dependent on screening of the x-ray
field and the photoelectron–core-hole interaction. Though screening is usually calculated …

Using electronic band-structure techniques, we calculate the K-and L-edge absorption
spectra for fcc copper over a wide range of compressions. As copper is compressed the x …

A self-consistent real-space multiple-scattering (RSMS) approach for calculations of x-ray-
absorption near-edge structure (XANES) is presented and implemented in an ab initio code …

We present an accurate, first-principles study of the electronic structure and absorption
spectrum of bulk copper within density functional theory in the local density approximation …

Many-body effects such as local fields and the core-hole interaction can be significant in x-
ray absorption spectra even several hundred eV above an absorption edge. The treatment …

We implemented a self-consistent, real-space x-ray absorption calculation within the
FDMNES code. We performed the self-consistency within several schemes and identified …

Ab initio calculation of the XANSE/ELNES spectra for α quartz and stishovite were carried
out using a large-supercell approach that includes the electron–core–hole interaction …