Related papers: Orbital entanglement in bond-formation processes
We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities),…
We present a theoretical study of entanglement in ensembles consisting of an arbitrary number of particles. Multipartite entanglement criteria in terms of observables are formulated for a fixed number of particles as well as for systems…
Long-range quantum correlations between particles are usually formulated by assuming the persistence of an entangled state after the particles have spearated. Here this approach is re-examined based upon studying the correlations present in…
The verification and quantification of experimentally created entanglement by simple measurements, especially between distant particles, is an important basic task in quantum processing. When composite systems are subjected to local…
In this work we show that the molecular chemical bond formation and dissociation in presence of the d-band of a metal catalyst can be described as a Quantum Dynamical Phase Transition (QDPT). This agree with DFT calculations that predict…
We discuss the creation of entanglement between two two-level atoms in the dissipative process of spontaneous emission. It is shown that spontaneous emission can lead to a transient entanglement between the atoms even if the atoms were…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
The quantum entanglement entropy of the electrons in one-dimensional hydrogen molecule is quantified locally using an appropriate partitioning of the two-dimensional configuration space. Both the global and the local entanglement entropy…
Using a configuration-interaction variational method, we accurately compute the reduced, single-electron von Neumann entropy for several low-energy, singlet and triplet eigenstates of helium atom. We estimate the amount of electron-electron…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
We evaluate all the electron-phonon couplings derived from the one-body electronic interactions, in both the adiabatic and extreme non-adiabatic limit, for a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian…
We present a method to estimate entanglement measures in experiments. We show how a lower bound on a generic entanglement measure can be derived from the measured expectation values of any finite collection of entanglement witnesses. Hence…
We discuss orbital entanglement in mesoscopic conductors, focusing on the effect of dephasing. The entanglement is detected via violation of a Bell Inequality formulated in terms of zero-frequency current correlations. Following closely the…
Intriguing quantum effects that result from entangled molecular rovibrational states are shown to provide a novel means for controlling both differential and total collision cross sections in identical particle diatom-diatom scattering.…
Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…
We present here an overview of our work concerning entanglement properties of composite quantum systems. The characterization of entanglement, i.e. the possibility to assert if a given quantum state is entangled with others and how much…
Detecting entanglement in many-body quantum systems is crucial but challenging, typically requiring multiple measurements. Here, we establish the class of states where measuring connected correlations in just $\textit{one}$ basis is…
Quantum entanglement between an impurity spin and electrons nearby is a key property of the single-channel Kondo effects. We show that the entanglement can be detected by measuring electron conductance through a double quantum dot in an…
Entanglement is crucial to many quantum applications including quantum information processing, simulation of quantum many-body systems, and quantum-enhanced sensing. Molecules, because of their rich internal structure and interactions, have…