Related papers: Orbital entanglement in bond-formation processes
Entanglement is not only the resource that fuels many quantum technologies but also plays a key role for some of the most profound open questions of fundamental physics. Experiments controlling quantum systems at the single quantum level…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
Accurate modeling of transition metal-containing compounds is of great interest due to their wide-ranging and significant applications. These systems present several challenges from an electronic structure perspective, including significant…
We propose that spatial density matrices, which are singularly important in the study of quantum entanglement, encode the electronic fluctuations and correlations responsible for covalent bonding. From these density matrices, we develop…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We study theoretically the appearance of quantum correlations in two- and three-electron scattering in single and double dots. The key role played by transport resonances into entanglement formation between the single-particle states is…
The intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here for the…
Quantum entanglement offers a unique perspective into the underlying structure of strongly-correlated systems such as atomic nuclei. In this paper, we use quantum information tools to analyze the structure of light and medium-mass…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
Duality in the entanglement of identical particles manifests that entanglement in only one variable can be revealed at a time. We demonstrate this using polarization and orbital angular momentum (OAM) variables of indistinguishable photons…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
We discuss a strongly entangled two-particle state of motion that emerges naturally from the double-pulse dissociation of a diatomic molecule. This state, which may be called dissociation-time entangled, permits the unambiguous…
In quantum mechanics, observing is not a passive act. Consider a system of two quantum particles A and B: if a measurement apparatus M is used to make an observation on B, the overall state of the system AB will typically be altered. When…
The entanglement properties of two-electron atomic systems have been the subject of considerable research activity in recent years. These studies are still somewhat fragmentary, focusing on numerical computations on particular states of…
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…
We present a review of recent research on quantum entanglement, with special emphasis on entanglement between single atoms, processing of an encoded entanglement and its temporary evolution. Analysis based on the density matrix formalism…