Variational quantum Monte Carlo calculation of electronic and structural properties of crystals Metadata

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  • Main Title Variational quantum Monte Carlo calculation of electronic and structural properties of crystals


  • Author: Louie, S.G.
    Creator Type: Personal


  • Sponsor: DOE/ER
    Contributor Type: Organization
  • Sponsor: NSF
    Contributor Type: Organization


  • Name: Lawrence Berkeley Laboratory
    Place of Publication: [Berkeley,] California


  • Creation: 1989-09-01


  • English


  • Content Description: Calculation of the electronic and structural properties of solids using a variational quantum Monte Carlo nonlocal pseudopotential approach is described. Ionization potentials and electron affinities for atoms, and binding energies and structural properties for crystals are found to be in very good agreement with experiment. The approach employs a correlated many-electron wavefunction of the Jastrow-Slater form and the exact Coulomb interaction between valence electrons. One- and two-body terms in the Jastrow factor are used and found necessary for an accurate description of the electron-electron energy for the systems considered. The method has further been applied to compute various single-particle properties for solids including the single-particle orbital occupancy, electron pair correlation functions, and quasiparticle excitation energies. 23 refs., 3 figs., 3 tabs.
  • Physical Description: Pages: (15 p)


  • Keyword: Electronic Structure
  • Keyword: Energy
  • Keyword: Variational Methods
  • Keyword: Crystal Structure
  • Keyword: Electron-Electron Coupling
  • STI Subject Categories: 75 Condensed Matter Physics, Superconductivity And Superfluidity
  • Keyword: Many-Body Problem
  • Keyword: Wave Functions
  • Keyword: Correlation Functions
  • Keyword: Monte Carlo Method
  • Keyword: Ionization
  • Keyword: Affinity
  • Keyword: Crystals
  • Keyword: Binding Energy
  • Keyword: Functions 656002* -- Condensed Matter Physics-- General Techniques In Condensed Matter-- (1987-)


  • Conference: Los Alamos workshop on quantum simulations of condensed matter phenomena, Los Alamos, NM (USA), 8-11 Aug 1989


  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI


  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article


  • Text


  • Other: DE90003265
  • Report No.: LBL-27806
  • Report No.: CONF-8908106--5
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 5470104
  • Archival Resource Key: ark:/67531/metadc1093861


  • Display Note: NTIS, PC A03/MF A01; OSTI; INIS; GPO Dep.