Related papers: Orbital entanglement in bond-formation processes
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
We analyze the time evolution of quantum entanglement in a model consisting of two two-level atoms interacting with a two-mode electromagnetic field for a variety of initial states and interatomic separations. We study two specific atomic…
Quantum correlations represent a fundamental tool for studies ranging from basic science to quantum technologies. Different non-classical correlations have been identified and studied, as entanglement and discord. In this Paper we explore…
The conduction band electron states of laterally-coupled semiconductor quantum rings are studied within the frame of the effective mass envelope function theory. We consider the effect of axial and in-plane magnetic fields for several…
Motivated by the huge need of data for non-equilibrium plasma modeling, a theoretical investigation of dissociative electron attachment to the NO molecule is performed. The calculations presented here are based on the…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
The experimental detection of quantum entanglement is of great importance in quantum information processing. We present two separability criteria based on the generalized realignment moments. By incorporating additional parameters, these…
Correlations between spacelike separated measurements on entangled quantum systems are stronger than any classical correlations and are at the heart of numerous quantum technologies. In practice, however, spacelike separation is often not…
We develop a gauge-independent perturbation theory for the grand potential of itinerant electrons in two-dimensional tight-binding models in the presence of a perpendicular magnetic field. At first order in the field, we recover the result…
We report a combined experimental and theoretical study on the formation of O2+ by electronimpact double ionization and fragmentation of carbon dioxide (CO2) molecule. Through fragment ions and electron coincidence momentum imaging, we…
The quantum mechanical states of electrons in atoms and molecules are distinct orbitals, which are fundamental for our understanding of atoms, molecules and solids. Electronic orbitals determine a wide range of basic atomic properties,…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
We show that for two initially excited qubits, interacting via dipole forces and with a common reservoir, entanglement is preceded by the emergence of quantum and classical correlations. After a time lag, entanglement finally starts…
Electronic quantum entanglement between the central chain and the two electrodes in an infinite one-dimensional two-probe device system is studied. The entanglement entropy is calculated employing the nonequilibrium Green's function method…
The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…
A pair of coupled quantum dissipative oscillators, serving as a model for a nanosystem, is here described by the Lindblad equation. Its dynamic evolution is shown to exhibit the features of decoherence (spatial extent of quantum behavior),…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Recent proposals of measuring bipartite Renyi entropy experimentally involve techniques that hold exactly for non-interacting quantum particles. Here we consider the difference between such measurements and the actual Renyi entropy for…
We investigate the time-evolution of quantum entanglement between an electron, liberated by a strong few-cycle laser pulse, and its parent ion-core. Since the standard procedure is numerically prohibitive in this case, we propose a novel…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…