Related papers: Orbital entanglement in bond-formation processes
We study the signatures of disorder in the production of orbital electron entanglement in quantum wires. Disordered entanglers suffer the effects of localization of the electron wave function and random fluctuations in the entanglement…
With progress towards more compact quantum computing architectures, fundamental questions regarding the entanglement of indistinguishable particles need to be addressed. In a solid state device, this quest is naturally connected to the…
We calculate correlation functions of exactly-solvable one-dimensional flat-band models by utilizing the "molecular-orbital" representation. The models considered in this paper have a gapped ground state with flat-band being fully occupied,…
In [arXiv:2207.03377] the first closed formula of a faithful entanglement measure applicable to realistic electron systems has been derived. In the present work, we build on this key achievement with the ultimate goal of guiding the…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic, and can be systematically improved with training. Highly…
Recent experiments have demonstrated sub decoherence time control of individual single-electron orbital qubits. Here we propose a quantum dot based scheme for generation and detection of pairs of orbitally entangled electrons on a timescale…
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
Entanglement is nowadays considered as a key quantity for the understanding of correlations, transport properties, and phase transitions in composite quantum systems, and thus receives interest beyond the engineered applications in the…
Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The behavior of electrons during bond formation and breaking cannot commonly be accessed from experiments. Thus, bond perception is often based on chemical intuition or rule-based algorithms. Utilizing computational chemistry methods, we…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
We analyze fermionic entanglement and correlation measures in the ground and the low temperature thermal state of the water molecule as a function of the internuclear distance in the context of the full configuration interaction approach.…
In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic…
We analyze the properties of the exact solution obtained by us recently for the extended Hetiler-London model for chemical bonding which has an analytic form. The emphasis is put on defining two-particle entanglement correlation as the…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
We calculate the orbital magnetization of single and double quantum dots coupled both by Coulomb interaction and by electron tunneling. The electronic states of the quantum dots are calculated in a tight-binding model and the magnetization…
The quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of…
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…