Lawrence Berkeley Laboratory
rep-no: CONF-8908106--5
Affinity
Louie, S.G.
Correlation Functions
rep-no: LBL-27806
Variational Methods
Many-Body Problem
Variational quantum Monte Carlo calculation of electronic and structural properties of crystals
Electronic Structure
Crystals
Los Alamos workshop on quantum simulations of condensed matter phenomena, Los Alamos, NM (USA), 8-11 Aug 1989
Ionization
Pages: (15 p)
Electron-Electron Coupling
NSF
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.
75 Condensed Matter Physics, Superconductivity And Superfluidity
other: DE90003265
Binding Energy
DOE/ER
Energy
Functions 656002* -- Condensed Matter Physics-- General Techniques In Condensed Matter-- (1987-)
Wave Functions
1989-09-01
ark: ark:/67531/metadc1093861
osti: 5470104
Monte Carlo Method
grantno: AC03-76SF00098
Crystal Structure