Convergence rates of iterative algorithms for solving non-linear fixed-point (or root-finding)
problems depend on the quality of the solution guess done in each iteration, which is used …

A simple scheme for the evaluation of the core spin-polarization contribution within
pseudopotential electronic structure methods is proposed. The method uses a …

We present an ab initio procedure for the construction of pseudopotentials accommodated to
a crystal environment under study, which takes into account the response of the core charge …

Eight schemes for the reconstruction of the true aspherical wavefunctions from the
pseudowavefunctions in a crystal are developed. The schemes are distinguished by four …

X-ray-absorption near-edge structure (XANES) spectra of a ternary semiconductor CuGaSe
2 at the Cu, Ga, and Se edges were measured and compared with Zn and Se spectra of …

Abstract We present Si K, Si L, and Cr K x-ray emission bands of Cr 3 Si, CrSi, and CrSi 2
together with Si K and Si L emission bands of Cr 5 Si 3. The measured spectra are …

The standard procedures for the construction of pseudopotentials for solid-state calculations
are based on potentials transferred from free atoms. For the atomic calculation one has to …

The occupied electronic states of diamond-like hydrogenated carbon (aC: H) were studied
by X-ray emission spectroscopy. We measured (i) the CK emission bands and (ii) the optical …

Highly accurate experimental structure factors of silicon are available in the literature, and
these provide the ideal test for any ab initio method for the construction of the all-electron …

A method is presented for obtaining all-electron results from a pseudopotential calculation.
This is achieved by carrying out a localized calculation in the region of an atomic nucleus …