Related papers: Spin entanglement in atoms and molecules
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…
Entanglement sharing among pairs of spins in Heisenberg antiferromagnets is investigated using the concurrence measure. For a nondegenerate S=0 ground state, a simple formula relates the concurrence to the diagonal correlation function. The…
Carbon based systems are prominent candidates for a solid-state spin-qubit due to weak spin-orbit and hyperfine interactions in combination with a low natural abundance of spin carrying isotopes. We consider the effect of the hyperfine…
By applying complementary analytic and numerical methods, we investigate the dynamics of spin-$1/2$ XXZ models with variable-range interactions in arbitrary dimensions. The dynamics we consider is initiated from uncorrelated states that are…
In recent years, the performance of different entanglement indicators obtained directly from tomograms has been assessed in continuous-variable and hybrid quantum systems. In this paper, we carry out this task in the case of spin systems.…
Analytical expressions for the entanglement measures concurrence, i-concurrence and 3-tangle in terms of spin correlation functions are derived using general symmetries of the quantum spin system. These relations are exploited for the…
Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…
The effects of entanglement in solutions and melts of unknotted ring polymers have been addressed by several theoretical and numerical studies. The system properties have been typically profiled as a function of ring contour length at fixed…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
In this paper we investigate some entanglement properties for the Hydrogen molecule considered as a two interacting spin 1/2 (qubit) model. The entanglement related to the $H_{2}$ molecule is evaluated both using the von Neumann entropy and…
We establish a quantitative relation between local spin polarization and quantum entanglement in two-qubit systems by deriving an upper bound on the concurrence at fixed local polarizations, showing that increasing polarization constrains…
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…
Frustrated spin models may lead to the formation of both classical non-collinear spin structures and unique quantum phases including highly entangled quantum spin liquids. Here, we study the entanglement and spatial quantum correlations in…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
We present a simple model of transmission across a metallic mesoscopic ring. In one of its arm an electron interacts with a single magnetic impurity via an exchange coupling. We show that entanglement between electron and spin impurity…
Entanglement in a many-particle system can enable measurement sensitivities beyond that achievable by only classical correlations. For an ensemble of spins, all-to-all interactions are known to reshape the quantum projection noise, leading…
Treating Coulomb scattering of two free electrons in a stationary approach, we explore the momentum and spin entanglement created by the interaction. We show that a particular discretisation provides an estimate of the von Neumann entropy…