Related papers: Measuring Correlation and Entanglement between Mol…
The quantum entanglement for the two electrons in the excited states of the helium-like atom/ions is investigated using the two-electron wave functions constructed by the B-spline basis. As a measure of the spatial (electron-electron…
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…
Quantum computers have long been anticipated to excel in simulating quantum many-body physics. While most previous work has focused on Hermitian physics, we demonstrate the power of variational quantum circuits for resource-efficient…
We discuss particle entanglement in systems of indistinguishable bosons and fermions, in finite Hilbert spaces, with focus on operational measures of quantum correlations. We show how to use von Neumann entropy, Negativity and entanglement…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
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…
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…
Quantum information theory gives rise to a straightforward definition of the interaction of electrons $I_{p,q}$ in two orbitals $p$, $q$ for a given many-body wave function. A convenient way to calculate the von Neumann entropies needed is…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
We present the Schmidt decomposition for arbitrary wavefunctions of two indistinguishable bosons, extending the recent studies of entanglement or quantum correlations for two fermion systems [J. Schliemann et al., Phys. Rev. B {\bf 63},…
We discuss a general notion of quantum correlations in fermionic or bosonic indistinguishable particles. Our approach is mainly based on the identification of the algebra of single-particle observables, which allows us to devise an…
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.…
We characterize both entanglement and quantum coherence in a molecular system by connecting the linear entropy of electronic-nuclear entanglement with Wigner-Yanase skew information measuring vibronic coherence and local quantum uncertainty…
State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable cost to solve the many-body Schr\"odinger equation. By far the most common property used to assess accuracy has been the total…
We introduce a well-defined and unbiased measure of the strength of correlations in quantum many-particle systems which is based on the relative von Neumann entropy computed from the density operator of correlated and uncorrelated states.…
The ground-state entanglement of a single particle of the N-harmonium system (i.e., a completely-integrable model of $N$ particles where both the confinement and the two-particle interaction are harmonic) is shown to be analytically…
We study systems of two identical dipolar particles confined in quasi one-dimensional harmonic traps. Numerical results for the dependencies of the entanglement on the control parameters of the systems are provided and discussed in detail.…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites…