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