Related papers: Molecular electronic structure in one-dimensional …
The spectral properties of up to four interacting electrons confined within a quasi one--dimensional system of finite length are determined by numerical diagonalization including the spin degree of freedom. The ground state energy is…
In this work we describe, compile and generalize a set of tools that can be used to analyse the electronic properties (distribution of states, nature of states, ...) of one-dimensional disordered compositions of potentials. In particular,…
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…
We investigate one-dimensional periodic chains of alternate type of particles interacting through mirror symmetric potentials. The optimality of the equidistant configuration at fixed density -- also called crystallization -- is shown in…
The Morse potential one-dimensional quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent…
We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions and fixed nuclei. Away from appropriate collisions, we prove the real analyticity of all the reduced densities and density…
Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
The ordering of N equally charged particles (-e) moving in two dimensions and confined by a Coulomb potential, resulting from a displaced positive charge Ze is discussed. This is a classical model system for atoms. We obtain the…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
Shell structure in the single particle spectrum of deformed harmonic oscillator potentials when a term proportional to $(\vec L)^2$ is added is analyzed for a large particle number. A scaling law which gives a dividing line between regular…
We study formation of the charge-density wave long-range order in a system of repulsive 1D electrons coupled to 3D phonons. We show that the CDW can be stabilized by interaction with phonons in quasi-1D crystals and semiconducting…
Coherent electronic transport in single-molecule junctions is investigated in the Coulomb blockade regime. Both the transmission phase and probability are calculated for junctions with various contact symmetries. A dramatic suppression of…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
Precise control and study of molecules is challenging due to the variety of internal degrees of freedom and local coordinates that are typically not controlled in an experiment. Employing quantum gas microscopy to position and resolve the…
Coulomb charges confined by a harmonic potential display a rich structure at strong coupling, both classical and quantum. A simple density functional theory is reviewed showing the essential role of correlations in forming shell structure…
The understanding of molecular structure and function is at the very heart of the chemical and molecular sciences. Experiments that allow for the creation of structurally pure samples and the investigation of their molecular dynamics and…
We consider a set of electrostatic problems relevant for determining the real-space structure and the ground-state energy of a two-dimensional electron liquid subject to smooth external potentials. Three fundamental geometries are…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The influence of long-range Coulomb interactions on the properties of one-dimensional (1D) strongly correlated electron systems in vicinity of the metal-insulator phase transition is considered. It is shown that unscreened repulsive Coulomb…