Related papers: Molecular electronic structure in one-dimensional …
We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…
The dimensionality of quantum materials strongly affects their physical properties. Although many emergent phenomena, such as charge-density wave and Luttinger liquid behavior, are well understood in one-dimensional (1D) systems, the…
The unique property of Coulomb interaction in strict one-dimensional (1D) system is revealed that the Coulomb repulsion energy of paired electrons is divergent. As consequences, electrons in 1D system can not doubly occupy the same spatial…
The ground state configurations and the \lq{}\lq{}normal\rq{}\rq{} mode spectra of a $quasi$-one-dimensional (Q1D) binary system of charged particles interacting through a screened Coulomb potential are presented. The minimum energy…
Conditions at which a quasi-one-dimensional (1D) electron system can be considered as a quantum liquid of impenetrable charged particles are theoretically analyzed. In the presence of an inert, neutralizing background, a motion of…
Structural properties of a finite number ($N = 2 - 20$) of point charges (classical electrons) confined laterally in a two-dimensional two-minima potential are calculated as a function of the distance ($d$) between the minima. The particles…
Tunneling of single electrons has been thoroughly studied both theoretically and experimentally during last ten years. By the present time the basic physics is well understood, and creation of useful single-electron devices becomes the…
The formation of correlated structures is of importance in many diverse contexts such as strongly coupled plasmas, soft matter, and even biological mediums. In all these contexts the dynamics are mainly governed by electrostatic…
We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions, fixed nuclei, and N electrons (N>1). Near appropriate electronic collisions, we determine the regularity of the…
An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
We report on a theoreticl study of the electronic structure of quasiperiodic, quasi-one-dimensional systems where fully three dimensional interaction potentials are taken into account. In our approach, the actual physical potential acting…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Based on a plausible requirement for the ground state density, we introduce a novel one-dimensional (1D) atomic model potential for the 1D simulation of the quantum dynamics of a single active electron atom driven by a strong, linearly…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
We consider one-dimensional regularizations of the Coulomb potential formed by taking a two-dimensional expectation of the Coulomb potential with respect to the Landau states. It is well-known that such functions arises naturally in the…
The physical model describing the influence of the electronic subsystem on the properties of one-dimensional chains of metal is presented. It is shown that depending on an interaction potential between atoms in one-dimensional system…