相关论文: Configuration Interaction calculations of positron…
The structure of the unbound nucleus $^{13}$Be is important to understanding the Borromean, two-neutron halo nucleus $^{14}$Be. The experimental studies conducted over the last four decades are reviewed in the context of the beryllium chain…
Interface effects on the ferroelectric behavior of PbTiO$_3$ ultrathin films deposited on SrTiO$_3$ substrate are investigated using an interatomic potential approach with parameters fitted to first-principles calculations. We find that the…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the…
We study the energetics of quasi-particle excitations in CsPbBr3 perovskite nanocrystals using path integral molecular dynamics simulations. Employing detailed molecular models, we elucidate the interplay of anharmonic lattice degrees of…
It is an well established fact that statistical properties of energy level spectra are the most efficient tool to characterize nonintegrable quantum systems. The study of statistical properties and spectral fluctuation in the interacting…
We present systematic calculations of energy levels of the $1s^22l$ and $1s2l2l'$ states of ions along the lithium isoelectronic sequence from carbon till chlorine. The calculations are performed by using the…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
The existence of a second bound state of PsH that is electronically stable and also stable against positron annihilation by the normal 2gamma and 3gamma processes is demonstrated by explicit calculation. The state can be found in the 2,4So…
Yttrium substituted BaZrO3, with nominal composition BaZr0.9Y0.1O3, a ceramic proton conductor, was subject to impedance spectroscopy for temperatures 300 K < T < 715 K at mechanical pressures 1 GPa < p < 2 GPa. The activation energies Ea…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
A previously unknown thermodynamically stable high-pressure phase of BeF$_{2}$ has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18-27 GPa. Its structure has $C2/c$ space group symmetry and…
We present a computationally efficient method to calculate the configurational entropy of network-forming materials. The method requires only the atomic coordinates and bonds of a single well-relaxed configuration. This is in contrast to…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
Positron binding to silver and gold atoms was studied using a fully {\it ab initio} relativistic method, which combines the configuration interaction method with many-body perturbation theory. It was found that the silver atom forms a bound…
The leading relativistic and QED corrections to the ground state energy of the three-body system (epe) are calculated numerically using a Hylleraas correlated basis set. The accuracy of the nonrelativistic variational ground state wave…
The matrix element of a bound electron interacting with the nucleus through exchange of a Z boson is studied for the gauge invariant case of $2s_{1/2}-2p_{1/2}$ transitions in hydrogenic ions. The QED radiative correction to the matrix…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Both charm and bottom quarks form nonrelativistic bound states analogous to positronium. The J/psi and psi(2S) charmonium states and the first three Upsilon(nS) bottomonium states, all spin-triplet S-wave quarkonium states below…