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

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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 ... continued below

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Pages: (15 p)

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Louie, S.G. September 1, 1989.

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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)

Notes

NTIS, PC A03/MF A01; OSTI; INIS; GPO Dep.

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

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  • 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

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Office of Scientific & Technical Information Technical Reports

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Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • September 1, 1989

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  • Feb. 10, 2018, 10:06 p.m.

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Louie, S.G. Variational quantum Monte Carlo calculation of electronic and structural properties of crystals, article, September 1, 1989; United States. (digital.library.unt.edu/ark:/67531/metadc1093861/: accessed April 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.