Related papers: The covalent radii derived from the first-principl…
We introduce and study a notion of co-radiantness for set-valued mappings between nonnegative orthants of Euclidean spaces. We analyze them from an abstract convexity perspective. Our main results consist in representations, in terms of…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
In this paper we have studied the chemistry of C, H, N, O, and S compounds corresponding to ions of masses <=40 amu in the inner coma of the comet 1P/Halley. The production rates, loss rates, and ion mass densities are calculated using the…
We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…
We combine constraints from analyticity with experimental electron-proton scattering data to determine the proton magnetic radius without model-dependent assumptions on the shape of the form factor. We also study the impact of including…
Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of…
Core-valence basis sets for the alkali and alkaline earth metals Li, Be, Na, Mg, K, and Ca are proposed. The basis sets are validated by calculating spectroscopic constants of a variety of diatomic molecules involving these elements.…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
The components of the radial correlation energy density are calculated and analyzed for the atoms from He to Ar. The components include the nucleus-electron potential correlation energy density, the kinetic correlation energy density and…
We present multi-configuration Breit-Pauli AUTOSTRUCTURE calculations of distorted-wave photoionization (PI) cross sections, and total and partial final-state resolved radiative recombination (RR) and dielectronic recombination (DR) rate…
Let $a,b$ be positive integers. In this note, we study the numerical semigroup $H=\left<a,a+1,b\right>$ and and the associated numerical semigroup ring $R=k[[H]]$. Under the certain conditions, we provide explicit formulas for the Frobenius…
We present spectra obtained with the 10.4 m Gran Telescopio Canarias telescope of 13 Galactic HII regions, most of them of very low ionisation degree. The objects are located along the Galactic disc, with R_G from 5.7 to 16.1 kpc. We…
Bulk nuclear observables such as charge radii and binding energies are well described by both nonrelativistic and covariant mean-field models. However, predictions of neutron radii, which are not tightly constrained by reliable data, vary…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
We determined the mineral-melt partition coefficients (Di's) and the compositional and/or temperature dependency between grossite, melilite, hibonite, olivine and Ca-, Al-inclusion (CAI)-type liquids for a number of light (LE), high field…
In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…
We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh$_2$S$_3$, Rh$_3$S$_4$, and Rh$_{17}$S$_{15}$. Only the first of these materials…
A reliable first-principles description of singlet diradical character is essential for predicting nonlinear optical and magnetic properties of molecules. Since diradical and closed-shell electronic structures differ in their distribution…
Curvilinear coordinates, first introduced by F. Gygi for valence-only electronic systems within the local-density functional theory, can be used to describe both core and valence electrons in electronic-structure calculations. A simple and…
We present a detailed comparison between an extended set of elemental abundances observed in some of the most metal poor stars presently known and the ejecta produced by a generation of primordial core collapse supernovae. We used five…