相关论文: Configuration Interaction calculations of positron…
The effect of polaron formation on the ground state of excitons, trions and biexcitons confined in CsPbBr$_3$ nanocrystals is studied in the framework of effective mass Hamiltonians, using a Haken-like (Bajaj) potential for carrier-phonon…
The bound state spectra of the doublet states in three-electron atomic systems are investigated. By using different variational expansions we determine various bound state properties in these systems. Such properties include the…
First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…
Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures…
La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below a critical temperature near…
The question of stability against diffusional mixing at the prototypical LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and theoretical approach. We combine analytical methods with a range of sensitivities to…
We have performed large-scale configuration interaction (CI) calculations using CIV3for the lowest (in energy) 155 fine-structure levels of aluminum-like germanium ion. We have calculated the energy levels, lifetimes, oscillator strengths,…
Metastable levels in rhodium-like ions with the ground configuration $4p^{6}4d^{9}$ and the excited configurations $4p^{6}4d^{8}4f$ and $4p^{5}4d^{10}$ are investigated. The {\sl ab initio} calculations of the level energies, radiative…
The magnetic-dipole transition probabilities between the fine-structure levels (1s^2 2s^2 2p) ^2P_1/2 - ^2P_3/2 for B-like ions and (1s^2 2s 2p) ^3P_1 - ^3P_2 for Be-like ions are calculated. The configuration-interaction method in the…
The non-relativistic energy levels of para-positronium are calculated in the quadrupole approximation of the interaction potential. This approximation technique takes into account the anisotropy of the electrostatic electron-positron…
The possible bound state of the $c\bar{c}+n+^{10}$Be system, representing a hypothetical charmonium-nucleus configuration, is investigated. The analysis is conducted within a three-cluster framework, in which the binary subsystems are…
The electrostatic interaction between metal spheres is an influential component in the assembly of many nanoscale materials in chemistry. Here we derive a method to calculate the energy and polarizations of metal spheres in arbitrary…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
We study the interference effects between three weakly linked trapped Bose-Einstein condensates (BEC) as a generalization of the two-component condensates. Three coupled Gross-Pitaevskii equations (GPE) are used to describe the dynamics of…
The adequacy of the triple-Pomeron interaction approximation (the 3P-model) for description of the high-energy single diffractive dissociation of nucleons is analyzed via application to the available experimental data on nucleon-nucleon…
In this article we report the results of detailed interacting boson model calculations with configuration mixing for the neutron-deficient Pb isotopes. Calculated energy levels and $B(E2)$ values for $^{188-196}$Pb are discussed and some…
For one-dimensional systems with delta-contact interactions, the convergence of the exact-diagonalization method is tested with a basis of harmonic oscillator eigenfunctions with frequency $\Omega$ optimized through the minimization of the…
The bound states of the fermionic ^3He(2 ^3S_1)+ ^3He(2 ^3P_j)system, where j=0,1,2, are investigated using the recently available ab initio short-range ${}^{1,3,5}\Sigma^{+}_{g,u}$ and ${}^{1,3,5}\Pi_{g,u}$ potentials computed by Deguilhem…
The model-potential approach previously developed by the authors to study positron interactions with molecules is used to calculate the positron binding energy for $n$-alkanes (C$_n$H$_{2n+2}$) and the corresponding cycloalkanes…
Experiments have evidenced proton pairing in Y-doped BaZrO3. However, the nature of proton pairing and its impact on conduction remain insufficiently understood theoretically. Here, through quantitative computational analysis of…