Related papers: Atomic data benchmarked by Large-scale Multiconfig…

Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…

Multinucleon transfer processes in heavy-ion reactions at energies slightly above the Coulomb barrier are investigated in a fully microscopic framework of the time-dependent Hartree-Fock (TDHF) theory. Transfer probabilities are calculated…

Relativistic Hartree-Fock-Bogoliubov (RHFB) theory with density-dependent meson-nucleon couplings is presented. The integro-differential RHFB equations are solved by expanding the different components of the quasi-particle spinors in the…

The multiconfiguration Dirac-Hartree-Fock method implemented in the Grasp2018 package was employed to calculate the magnetic dipole hyperfine interaction constants and electric field gradients of levels in the ground configuration of the…

Planned optical spectroscopy experiments in lawrencium (Lr, Z = 103) require accurate theoretical predictions of the location of spectral lines in order to narrow the experimental search window. We present ab initio calculations of the…

Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…

We calculated the magnetic dipole and the electric quadrupole hyperfine interaction constants of 3s3p $^{3,1}P^o_1$ states and the isotope shift, including mass and field shift, factors for transitions from these two states to the ground…

In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Land\'e $g$-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF).…

Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also…

Using the multiconfiguration Dirac-Hartree-Fock and the relativistic configuration interaction methods, a consistent set of transition energies and radiative transition data for the main states of the $2s^2 2p^4$, $2s 2p^5$, $2p^6$, $2s^2…

DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…

Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…

In a recent paper, Tayal et al. [{\em Astrophys. J. Suppl.} {\bf 2019}, {\emph 242}, 9] have reported results for energy levels, radiative rates (A-values) and effective collision strengths ($\Upsilon$) for transitions among the 198 levels…

Examination of high-resolution, experimental fusion excitation functions for $^{16,17,18}$O + $^{12}$C reveals a remarkable irregular behavior that is rooted in the structure of both the colliding nuclei and the quasi-molecular composite…

Energies of np (n=6-9), ns (n=7-9), nd (n=6-8), and nf (n=5-6) states in Tl I and Pb II are obtained using relativistic many-body perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are…

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…

We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…

A particle-number projection technique is used to calculate transfer probabilities in the $^{16}$O+$^{208}$Pb reaction below the fusion barrier. The time evolution of the many-body wave function is obtained with the time-dependent…

This article examines the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find the TDHF approximation to be accurate when there are sufficiently many particles and the…

The electromagnetic dipole transitions in $^7$Be($p,\gamma$)$^8$B and $^7$Li($n,\gamma$)$^8$Li reactions at the keV-energy region were analyzed simultaneously within the Skyrme Hartree-Fock potential model. The Skyrme Hartree-Fock…