Related papers: On the correlation measure of two-electron systems
We represent the two K-shell electrons of neutral atoms by Hylleraas-type wave function which fulfils the exact behavior at the electron-electron and electron-nucleus coalescence points and, derive a simple method to construct expressions…
Entropic measures provide analytic tools to help us understand correlation in quantum systems. In our previous work, we calculated linear entropy and von Neumann entropy as entanglement measures for the ground state and lower lying excited…
The quantum entanglement for the two electrons in three-body atomic systems such as the helium atom, the hydrogen negative ion and the positronium negative ion are investigated by employing highly correlated Hylleraas functions to represent…
We point out that a typical two-electron distribution function in atoms and molecules often called the intracule depends sensitively on the electron-electron repulsion which leads to the so-called Coulomb correlation. The difference between…
Shannon entropies of one- and two-electron atomic structure factors in the position and momentum representations are used to examine the behavior of the off-diagonal elements of density matrices with respect to the uncertainty principle and…
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…
Mutual information and information entropies in momentum space are proposed as measures of the non-local aspects of information. Singlet and triplet state members of the helium isoelectronic series are employed to examine Coulomb and Fermi…
The electronic density \rho(r) in atoms, molecules and solids is, in general, a distribution that can be observed experimentally, containing spatial information projected from the total wave function. These density distributions can be…
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 present work studies aspects of the electronic correlation in confined H$^{-}$, He and Li$^+$ atoms in their ground states using the informational entropies. In this way, different variational wavefunctions are employed in order of…
In this work we study the helium atom confined in a spherical impenetrable cavity by using informational entropies. We use the variational method to obtain the energies and wave functions of the confined helium atom as a function of the…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
In this work, we investigate the reliability of information-theoretic measures based on the electron-density and shape-function, specifically Shannon and R\'enyi entropies, as descriptors of electronic correlation. By establishing a…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
We estimate the role of noise in the formation of entanglement and in the appearance of single- and two-electron interference in systems of coupled one-dimensional channels semiconductors. Two cases are considered: a single-particle…
Estimating many-body effects that deviate from an independent particle approach, has long been a key research interest in condensed matter physics. Layered cuprates are prototypical systems, where electron-electron interactions are found to…
We study effects of electron correlation on the transport through a small interacting system connected to reservoirs using an effective Hamiltonian which describes the free quasi-particles of a Fermi liquid. The effective Hamiltonian is…
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…
Shannon's information entropies in position- and momentum- space and their sum $S$ are calculated for various $s$-$p$ and $s$-$d$ shell nuclei using a correlated one-body density matrix depending on the harmonic oscillator size $b_0$ and…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…