相关论文: The covalent radii derived from the first-principl…

The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…

Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the $2s^{2}…

This paper continues description of applications of signed chord length distribution started in part I (arXiv:0711.4734). It is shown simple relation between equation for some transfer integrals with source and target bodies and different…

Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…

The light curves of the first overtone Pop. I Cepheids (s-Cepheids) show a discontinuity in their phi_21 vs. P diagram, near P=3.2 day. This feature, commonly attributed to the 2:1 resonance between the first and the fourth overtones…

We present a combined analysis of the electromagnetic form factors of the nucleon in the space- and timelike regions using dispersion theory. Our framework provides a consistent description of the experimental data over the full range of…

Effective low-energy Hamiltonians for several different families of iron-based superconductors are compared after deriving them from the downfolding scheme based on first-principles calculations. Systematic dependences of the derived model…

The light elements, Li, Be, and B, provide tracers for many aspects of astronomy including stellar structure, Galactic evolution, and cosmology. We have taken spectra of Be in 117 metal-poor stars ranging in metallicity from [Fe/H] = -0.5…

(Abridged) We reassess the alpha-element abundance ratios (Ne/O, S/O, Ar/O) with respect to metallicity in ~1000 spectra of Galactic and extragalactic HII regions and star-forming galaxies (SFGs) of the local Universe. Using the DEep…

The time evolution of protons and $^3$He fragments from Au+Au/Pb+Pb reactions at 0.25, 2, and 20 GeV$/$nucleon is investigated with the potential version of the Ultrarelativistic Quantum Molecular Dynamics (UrQMD) model combined with the…

The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…

We redetermine the abundances of all iron group nuclei in the Sun, based on neutral and singly-ionised lines of Sc, Ti, V, Mn, Fe, Co and Ni in the solar spectrum. We employ a realistic 3D hydrodynamic model solar atmosphere, corrections…

We report the charge-changing cross sections ($\sigma_{\text{cc}}$) of 24 $p$-shell nuclides on both hydrogen and carbon at about 900$A$ MeV, of which $^{8,9}$Li, $^{10\textendash12}$Be, $^{10,14,15}$B, $^{14,15,17\textendash22}$N and…

We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…

Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…

We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering experiments. We resolve various anomalies contained in the…

Total ionization cross sections of H, He, Li, Be, B, C, N, O, F, Ne, P, S and Ar neutral atoms by impact of antiprotons, H^{+}, He^{2+}, Be^{4+}, % C^{6+} and O^{8+}. were calculated using the CDWEIS (continuum distorted wave -Eikonal…

The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…

We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…

A systematic first principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V$_2$O$_5$ is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li$^+$, Mg$^{2+}$, Zn$^{2+}$,…