相关论文: Hylleraas-configuration-interaction analysis of th…

We present a mathematically rigorous method suitable for solving three-body bound state and scattering problems when the inter-particle interaction is of a hard-core nature. The proposed method is a variant of the Boundary Condition Model…

The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…

We compare the explicitly correlated Hylleraas and exponential basis sets in the evaluations of ground state of Li and Be$^+$. Calculations with Hylleraas functions are numerically stable and can be performed with the large number of basis…

A large-scale configuration-interaction (CI) calculation is reported for the hyperfine splitting of the 2^2S and 3^2S states of ^7Li and ^9Be^+. The CI calculation based on the Dirac-Coulomb-Breit Hamiltonian is supplemented with a separate…

We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…

We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…

In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…

The Configuration Interaction method is used to demonstrate that there is an electronically stable state of positronic calcium with an orbital angular momentum of L=1. This prediction relies on the use of an asymptotic series to estimate…

Atomic properties of $n=3$ states of the W$^{56+}$ $-$ W$^{61+}$ ions are systematically investigated through two state-of-the-art methods, namely, the second-order many-body perturbation theory, and the multi-configuration…

We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…

Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method. To be specific, precise energy eigenvalues of bound…

We present a new, mathematically rigorous, method suitable for bound state and scattering processes calculations for various three atomic or molecular systems where the underlying forces are of a hard-core nature. We employed this method to…

We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…

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.…

The transition energies and properties of the Ir$^{17+}$ ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) methods within the Dirac-Coulomb-Gaunt Hamiltonian framework.…

The Hilbert space for three fermions in six orbitals, lately dubbed the "Borland-Dennis setting," is a proving ground for insights into electronic structure. Borland and Dennis discovered that, when referred to coordinate systems defined in…

We calculate the energies of ground and three low lying excited states of confined helium atom centered in an impenetrable spherical box. We perform the calculation by employing variational method with two-parameter variational forms for…

The hyperspherical harmonics (HH) provide a complete basis for the expansion of atomic wave functions, but even for two particles the number of harmonics for a given order is not trivial and, as the number of electrons increases, this…

We present relativistic many-body perturbation theory plus configuration interaction (MBPT+CI) calculations of the lowest four excited states of Ni$^{12+}$, a promising candidate for highly charged ion (HCI) optical clocks. By combining the…

Density functional calculations are performed for ground [He]2s$^2$ $^1$S$^e$, and three metastable bound excited states, 1s2s2p$^2$ $^5$P$^e$, 1s2p$^3$ $^5$S$^o$, 1s2s2p3p $^5$P$^e$ of Li$^-$ and [He]2s2p$^2$ $^4$P$^e$, [He]2p$^3$…