Related papers: Quantum-Information Measure of Electron Localizati…
The realization that electron localization in disordered systems (Anderson localization) is ultimately a wave phenomenon has led to the suggestion that photons could be similarly localized by disorder. This conjecture attracted wide…
Calculations for two electrons in an elliptic quantum dot, using symmetry breaking at the unrestricted Hartree-Fock level and subsequent restoration of the broken parity via projection techniques, show that the electrons can localize and…
Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are…
The insulating state of matter is characterized by the excitation spectrum, but also by qualitative features of the electronic ground state. The insulating ground wavefunction in fact: (i) sustains macroscopic polarization, and (ii) is…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
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…
We present an information-theoretic assessment of atomic and molecular densities in the ground state and under a range of physical scenarios--excitation, confinement, and ensemblization. Comparisons across densities obtained from…
The quantum Hall effect arises from the interplay between localized and extended states that form when electrons, confined to two dimensions, are subject to a perpendicular magnetic field. The effect involves exact quantization of all the…
Many quantum chemical similarity measures have been derived and substantiated by applying concepts and quantities from information theory to the electron density. To justify the use of information theory, the electron density is usually…
Manipulating energy levels while controlling the electron localization is an essential step for many applications of confined systems. In this paper we demonstrate how to achieve electron localization and induce energy level oscillation in…
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…
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…
The many-body wave-function of an interacting one-dimensional electron system is probed, focusing on the low-density, strong interaction regime. The properties of the wave-function are determined using tunneling between two long, clean,…
Using a finite-size scaling method, we calculate the localization properties of a disordered two-dimensional electron system in the presence of a random magnetic field. Below a critical energy $E_c$ all states are localized and the…
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…
In this letter we present an experimental realization of the quantum mechanics textbook example of two interacting electronic quantum states that hybridize forming a molecular state. In our particular realization, the quantum states…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…