相关论文: Predicting Core Electron Binding Energies in Eleme…
Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
We present relativistic many-body calculations of total electron binding energy of neutral atoms up to element $Z=120$. Binding energy for ions may be found by subtracting known ionization potentials. Accuracy of the results for $17<Z…
The crystal structure and numerous normal and superconducting state properties of layered tetragonal (P4/nmm) LaFeAsO, with F-doping of 11 %, are reported. Resistivity measurements give an onset transition temperature Tc = 28.2 K, and low…
Electron-doping of the semimetal (CeOFeAs) by either fluorine (max Tc ~ 43 K)or cobalt (max Tc ~ 11 K) leads to superconductivity. Here we show the effect of transition metal (Co) substitution at the iron site on the superconducting…
Electronic stopping power in the \(\mathrm{keV/\AA}\) range is accurately calculated from first principles. The energy loss to electrons in self-irradiated nickel, a paradigmatic transition metal, using real-time time-dependent density…
The physical properties of single-crystalline SmBe$_{13}$ with a NaZn$_{13}$-type cubic structure have been studied by electrical resistivity ($\rho$), specific heat ($C$), and magnetization ($M$) measurements in magnetic fields of up to 9…
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…
Understanding initial electron thermalization has relevance to both fundamental scientific knowledge and application to the construction of novel devices. In this study, attosecond transient absorption is used to directly measure initial…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
The differences between the experimental and Relativistic Mean Field binding energies have been calculated for a large number of even-even nuclei from A=50 to 220. Excluding certain mass regions, the differences, after suitable corrections…
Accurate $EF{}^1\Sigma^+_g-X{}^1\Sigma^+_g$ transition energies in molecular hydrogen were determined for transitions originating from levels with highly-excited vibrational quantum number, $v=11$, in the ground electronic state.…
The second Born corrections to the electrical and thermal conductivities are calculated for the dense matter in the liquid metal phase for various elemental compositions of astrophysical importance. Inclusion up to the second Born…
A Tera-$Z$ factory, such as FCC-ee or CEPC, will have indirect sensitivity to heavy new physics up to the tens of TeV scale through higher-order loop contributions to precision measurements at the $Z$ pole. These indirect quantum effects…
The mechanisms underlying the enhancement of magnetic anisotropies (MAs) of Sm ions, owing to valence electrons at the Sm site and the screened nuclear charges of ligands, are clarified using a detailed analysis of crystal fields (CF). In…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
A calculation of two-neutrino double-$\beta$ ($2\nu\beta\beta$) decay matrix elements within the interacting boson model (IBM) that is based on the nuclear density functional theory is presented. The constrained self-consistent mean-field…
This work reports radiative transition rates and electron impact excitation rate coefficients for levels of the n= 3, 4, 5, 6, 7, 8 configurations of Ca II. The radiative data were computed using the Thomas-Fermi-Dirac central potential…
By this we extend our work of the year 1992 devoted to calculating the intrashell excitations in the d-shells of coordination compounds of the first transition metal row, which resulted in the Effective Hamiltonian Crystal Field (EHCF)…
Energy levels, radiative rates (A-values) and lifetimes, calculated with the GRASP code, are reported for an astrophysically important O-like ion Mg~V. Results are presented for transitions among the lowest 86 levels belonging to the…