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Title: Uniform electron gases. III. Low-density gases on three-dimensional spheres

By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of Cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGF centers are found by solving the Thomson problem (i.e., the minimum-energy arrangement of n point charges) on the 3-sphere for various values of n. We have found 11 special values of n whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids — the hyper-tetrahedron (n = 5), the hyper-octahedron (n = 8), and the 24-cell (n = 24) — and a fourth is a highly symmetric structure (n = 13) which has not previously been reported. By calculating the harmonic frequencies of the electrons around their equilibrium positions, we also find the first-order vibrationalmore » corrections to the Thomson energy.« less
Authors:
; ; ;  [1]
  1. Research School of Chemistry, Australian National University, Canberra ACT 2601 (Australia)
Publication Date:
OSTI Identifier:
22493565
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPARATIVE EVALUATIONS; CRYSTALS; DIAGRAMS; ELECTRON CORRELATION; ELECTRONS; FOUR-DIMENSIONAL CALCULATIONS; GAUSS FUNCTION; HARTREE-FOCK METHOD; MONTE CARLO METHOD; POINT CHARGE; SOLIDS; SPIN; SURFACES; THREE-DIMENSIONAL LATTICES; VARIATIONAL METHODS