Generalizing the classical Thomson problem to the quantum regime provides an ideal model to explore the underlying physics regarding electron correlations. In this work, we systematically investigate the combined effects of the geometry of the substrate and the symmetry of the wave function on correlations of geometrically confined electrons. By the numerical configuration interaction method in combination with analytical theory, we construct symmetrized ground-state wave functions; analyze the energetics, correlations, and collective vibration modes of the electrons; and illustrate the routine for the strongly correlated, highly localized electron states with the expansion of the sphere. This work furthers our understanding about electron correlations on confined geometries and shows the promising potential of exploiting confinement geometry to control electron states.
Generalizing the classical Thomson problem to the quantum regime provides an ideal model to explore the underlying physics regarding electron correlations. In this work, we systematically investigate the combined effects of the geometry of the substrate and the symmetry of the wave function on correlations of geometrically confined electrons. By the numerical configuration interaction method in combination with analytical theory, we construct symmetrized ground-state wave functions; analyze the energetics, correlations, and collective vibration modes of the electrons; and illustrate the routine for the strongly correlated, highly localized electron states with the expansion of the sphere. This work furthers our understanding about electron correlations on confined geometries and shows the promising potential of exploiting confinement geometry to control electron states.
A formulation is proposed to treat the ground-state properties of an assembly of electrons, interacting mutually through the Coulomb potential and confined by an external potential V whose maximum is finite so that both bound and extended continuum states appear as eigen states for the one-body Hamiltonian composed of the electron kinetic energy and V . These extended states are found to play a crucial role in incorporating the effect of electron correlation into the localized ground-state many-electron wave function. As an illustration of our formalism, the ground-state energy of a He atom is calculated in its simplest version and compared rather successfully with experiment as well as the results in other serious numerical methods. We also calculate the density and pair distribution functions in the same version. Special attention is paid to the latter function in this system in order to elucidate a qualitative difference from that in the homogeneous electron gas. This function shows clearly that the two electrons with opposite spins in He correlate strongly over quite a long range in contrast to the common expectation that the ground-state wave function for the He atom can be described accurately in the Hartree-Fock approximation.
Two interacting electrons that are confined to the surface of a sphere have a uniform ground-state (surface) density. The Schr\"odinger equation of this helium-type two-electron system is solved here accurately for different values $\ensuremath{\alpha}∊\mathbb{R}$ of a constant that is multiplied to the electron-electron repulsion ${\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{V}}_{\mathit{ee}}$. The correlation structure in the resulting wave functions is analyzed for different values of $\ensuremath{\alpha}$. The asymptotic limits $\ensuremath{\alpha}\ensuremath{\rightarrow}0$ and $\ensuremath{\alpha}\ensuremath{\rightarrow}\ifmmode\pm\else\textpm\fi{}\ensuremath{\infty}$ are treated analytically. Using these results, the ISI (interaction-strength interpolation) model for the density-functional ${E}_{\mathit{xc}}[\ensuremath{\rho}]$ of the exchange-correlation energy in the real system with $\ensuremath{\alpha}=1$ is tested against the exact adiabatic connection in density-functional theory.
We study the problem of N electrons confined to a hard three-dimensional spherical box, for N = 3,4 and 5. Full-configuration interaction and Hartree–Fock calculations have been performed. We report energies, densities, second-order density matrices and exchange–correlation holes. In the N = 4 system, we observe a spin transition as the radius R of the sphere is increased, changing the ground state from 3 P to 5 S. The N = 3 and 5 systems remain 2 P and 4 S, respectively, for all R investigated. Pair-correlation functions and physical exchange–correlation holes have been computed over a regime in which the systems transform from liquid droplets to Wigner molecules. These functions show marked, yet characteristic, changes in this regime. By computing | E c / E |, where E c is the correlation energy defined with respect to the unrestricted Hartree–Fock solution, we show that the maximum relative error in the UHF energies occurs in this crossover regime. These systems provide challenging benchmarks for post-Hartree–Fock and density functional theory methods.
Dynamical response theory is employed to investigate the effects of various transverse confinements on electron correlations in the ground state of a ferromagnetic one-dimensional quantum wire for different wire widths b and density parameters r s . In the regime of a thin quantum wire, electrons are treated as a one-dimensional gas under different confinement models via effective electron-electron interaction potentials. Using the first-order random phase approximation (FRPA) including self-energy and exchange contribution, which provides the ground-state structure beyond the random phase approximation, we numerically compute the structure factor, pair-correlation function, correlation energy, and ground-state energy for various values of b and r s . Our results reveal that the correlation energy depends on the choice of confinement model. For the ultrathin wire ( b → 0 ) in the high-density limit, we find that the correlation energy for transverse confinement models V 1 ( q ) (harmonic), V 2 ( q ) (cylindrical), and V 5 ( q ) (harmonic-delta) approaches ε c ( r s ) = − π 2 / 360 ∼ − 0.02741 a.u., which agrees with the exact results in this limit [P.-F. Loos, ; V. Ashokan, , ]. This clearly illustrates that for at least these three confinement potentials, the one-dimensional Coulomb potential can be regularized at interparticle distance x = 0 to yield the same correlation energy. In contrast, other confinement potentials, V 3 ( q ) (infinite square well), V 4 ( q ) (infinite square-infinite triangular well), and V 6 ( q ) (infinite square-delta well), do not approach the same high-density limit; instead, the correlation energy tends to ε c ∼ − 0.03002 a.u. for these potentials. The percentage difference in correlation energy between the confinement models V 1 ( q ) , V 2 ( q ) , V 5 ( q ) and V 3 ( q ) ,
The quantum Hall effect observed in a two-dimensional electron gas exposed to a perpendicular magnetic field is one of the most important modern discoveries in condensed matter physics. Advances in technology have allowed both experimental and computer-based theoretical study of miniature-size counterparts of conventional quantum Hall devices. Due to their versatile tunable electronic and magnetic properties, these systems show great promise for future technological applications. This work investigates two-dimensional semiconductor quantum dots and extended quantum rings in the quantum Hall regime. Besides being interesting on purely theoretical grounds as experimentally reachable extreme quantum-mechanical interacting many-body systems, the systems considered have major applicational interest in the realm of quantum information processing. Our emphasis lies in the strongly correlated regime where the enhanced electron-electron interactions lead to a computationally hard problem. For the systems with a few electrons, we employ the in principle exact configuration interaction method, which allows accurate study of the effects of the confinement potential and the effective form of the electron-electron interaction. Larger systems are modeled by Monte Carlo and density functional based methods. Moreover, we develop a computational method based on the reduced density-matrix functional theory to study the physics at the strongly correlated fractional quantum Hall regime with large particle numbers. The main results are related to the interplay of electron correlation and magnetism as well as the effects of tuning the electron correlation through sample engineering. The results on magnetism may find applications in future spintronics devices and spin qubits. Meanwhile, the results on electron correlation are relevant for the attempts to utilize fractional quantum Hall states in topologically protected quantum computing.
Spatial confinement of quantum systems has been used to model atoms under high pressure, quantum dots, and Bose–Einstein condensates. Spherical boxes are commonly employed, yet they are energy-minimizing, and other box geometries will be more relevant for some applications. We study generic single-particle quantum systems comprising a central physical potential confined within a three-dimensional infinite potential well corresponding to an impenetrable box having prescribed geometric properties; we refer to this as geometric confinement. There is a marked distortion of the wavefunction and energy spectrum, relative to the standard unconfined system, when a confining box is made small enough. We employ asymptotic analysis in combination with numerical simulations to better understand this behaviour, determining lengthscales on which each of the physical potential and confining box respectively dominate the structure of quantum states, with Padé approximants employed to connect asymptotic scalings between these two regimes. This combination of methods permits us to determine, in a fairly general manner, how and to what extent box size and shape modify a given single-particle quantum system held under geometric confinement. We provide a variety of examples of single-particle central potentials and confining geometries to illustrate our methods and motivate the theoretical findings.