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

Conference · Fri Sep 01 04:00:00 EDT 1989

OSTI ID:5470104

Louie, S G

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.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• Sponsoring Organization: DOE/ER; NSF
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5470104
• Report Number(s): LBL-27806; CONF-8908106--5; ON: DE90003265
• Country of Publication: United States
• Language: English

Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
AFFINITY
BINDING ENERGY
CORRELATION FUNCTIONS
CRYSTAL STRUCTURE
CRYSTALS
ELECTRON-ELECTRON COUPLING
ELECTRONIC STRUCTURE
ENERGY
FUNCTIONS
IONIZATION
MANY-BODY PROBLEM
MONTE CARLO METHOD
VARIATIONAL METHODS
WAVE FUNCTIONS