Related papers: Ab initio calculations of 14N and 15N hyperfine st…
Concerning the non-strange particle systems the low-energy excitation spectra of the three- and four-body helium isotopes are studied. Objects of the study are the astrophysical $S$-factor $S_{12}$ of the radiative proton deuteron capture…
We calculate energies and hyperfine structure constants A and B for low-lying levels of $^{173}$Yb. The latter is treated as a two-electron atom. To account for valence-valence correlations the configuration interaction method is used.…
High resolution low-temperature absorption spectra of 0.2% Pr^3+ doped CsCdBr_3 were measured in the spectral region 2000--7000 cm-1. Positions and widths of the crystal field levels within the 3H5, 3H4, 3F2, and 3F3 multiplets of the Pr^3+…
QED theory of the hyperfine splitting of the $1s$ and $2s$ state in hydrogen isotopes and helium-3 ion is considered. We develop an accurate theory of a specific difference 8E_{HFS}(2s)-E_{HFS}(1s). We take into account fourth order…
The calculation of hadronic polarizability contribution of the nucleus to hyperfine structure of muonic hydrogen and helium is carried out within the unitary isobar model and experimental data on the polarized structure functions of deep…
We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a "double-counting" correction, which takes into…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
We use the relativistic Hartree-Fock method, many-body perturbation theory and configuration-interaction method to calculate the dependence of atomic transition frequencies on the fine structure constant, alpha. The results of these…
In this article we derive a priori error estimates for the $hp$-version of the mortar finite element method for parabolic initial-boundary value problems. Both semidiscrete and fully discrete methods are analysed in $L^2$- and $H^1$-norms.…
The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…
The hyperfine structure and isotope shifts of the 3s23p2 3P2 to 3s3p3 3Do3 transition in silicon have been measured. The transition at 221.7 nm was studied by laser induced fluorescence in an atomic Si beam. For 29Si, the hyperfine A…
Hyperfine interaction constants and hyperfine components of MnI lines in the near-infrared J and H bands were obtained by fitting the solar spectrum. I identified the 17744-A solar absorption line as resulting from MnI and I discarded the…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
Geometries and energies for H3+(H2)n clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV. Taking the Burnstein-Moss effect into account, the…
Hyperuniform continuous random fields suppress large-scale fluctuations while preserving rich local disorder, making them highly attractive for next-generation photonic, thermal and mechanical materials. However, traditional reconstruction…
The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra…
We present recent progress in the calculation of the helium fine-structure splitting of the 2^3P_J states, based on the quantum electrodynamic theory. Apart from the complete evaluation of m\alpha^7 and m^2/M\alpha^6 corrections, we have…