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

Conference · Fri Sep 01 00:00:00 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; National Science Foundation (NSF)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5470104
• Report Number(s): LBL-27806; CONF-8908106-5; ON: DE90003265; TRN: 89-029688
• Resource Relation: Conference: Los Alamos workshop on quantum simulations of condensed matter phenomena, Los Alamos, NM (USA), 8-11 Aug 1989
• Country of Publication: United States
• Language: English

Related Subjects

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