Related papers: Two-component relativistic equation-of-motion coup…
Whereas a nonrelativistic distorted wave model fails to quantitatively describe analyzing power data for exclusive proton-induced proton-knockout from the 3s_{1/2} state in Pb-208 at 202 MeV, the corresponding relativistic prediction…
We introduce the multistate iterative qubit coupled cluster (MS-iQCC) method, a quantum-inspired algorithm that runs efficiently on classical hardware and is designed to predict both ground and excited electronic states of molecules.…
Symplectic symmetry approach to clustering (SSAC) in atomic nuclei, recently proposed, is modified and further developed in more detail. It is firstly applied to the light two-cluster $^{20}$Ne + $\alpha$ system of $^{24}$Mg, the latter…
We investigate roles of electron correlation effects in the determination of the $g_j$ factors of the $4s ~ ^2S_{1/2}$, $4p ~ ^2P_{1/2}$, $4p ~ ^2P_{3/2}$, $3d ~ ^2D_{3/2}$, and $3d ~ ^2D_{5/2}$ states, representing to different parities…
Dirac coupled channel calculations are performed phenomenologically for the high-lying excited states that belong to the 2$^+$ gamma vibrational band at the 800-MeV polarized proton inelastic scatterings from the s-d shell nuclei, $^{24}$Mg…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
The indirect nuclear spin-spin coupling tensor, $\mathbf J$, between mercury nuclei in Hg-containing systems can be of the order of few kHz and one of the largest measured. We conduct an analysis of the physics behind the electronic…
We calculate the charge gap $\Delta E_C$ and the spin gap $\Delta E_S$ of the ionic Hubbard chain including electron-hole symmetric density-dependent hopping. The vanishing of $\Delta E_C$ ($\Delta E_S$) signals a quantum critical point…
A unitary coupled-cluster (UCC)-based self-consistent electron propagator theory (EPT) is proposed for the description of electron-detached and electron-attached states. Two practical schemes, termed IP/EA-UCC3 and IP/EA-qUCCSD, are…
The honeycomb compound $\alpha$-RuCl$_3$ is widely discussed as a proximate Kitaev spin-liquid material. This scenario builds on spin-orbit entangled $j = 1/2$ moments arising for a $t_{2g}^5$ electron configuration with strong spin-orbit…
The magnetic properties of the molecular cluster Mn12Ac are due to the four Mn3+ ions which have spins S=3/2 and the eight Mn4+ ions with spins S=2. These spins are coupled by superexchange mechanism. We determine the four exchange…
We present a comprehensive theoretical study of the ionization potentials of the MF (M = Sc, Y, La, Ac) molecules using the state-of-the-art relativistic coupled cluster approach with single, double, and perturbative triple excitations…
This paper presents methodology for the computation of whole sets of heteroclinic connections between iso-energetic slices of center manifolds of center x center x saddle fixed points of autonomous Hamiltonian systems. It involves: (a)…
To follow up on the unexpectedly-good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a more complete assessment of the 3CC method [J. Chem. Phys.…
We develop a quantum spin-density-matrix framework for heavy-quark spin dynamics in relativistic heavy-ion collisions. Starting from an initial polarization induced along the magnetic-field direction, we derive the evolution equation for…
The mixed-valent iridate Ba3InIr2O9 has been discussed as a promising candidate for quantum spin-liquid behavior. The compound exhibits Ir$^{4.5+}$ ions in face-sharing IrO6 octahedra forming Ir2O9 dimers with three t2g holes per dimer. Our…
We present a detailed study of the Equilibriumlike invaded cluster algorithm (EIC), recently proposed as an extension of the invaded cluster (IC) algorithm, designed to drive the system to criticality while still preserving the equilibrium…
A microscopic description of nuclei is important to understand the nuclear shell-model from fundamental principles. This is difficult to achieve for more than the lightest nuclei without an effective approximation scheme. The purpose of…
A general expression for the cross sections of inelastic collisions of fast (including relativistic) multicharged ions with atoms which is based on the genelazition of the eikonal approximation is derived. This expression is applicable for…
Electron-impact ionization of lithium is studied using the convergent close-coupling (CCC) method at 25.4 and 54.4 eV. Particular attention is paid to the spin-dependence of the ionization cross sections. Convergence is found to be more…